2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine

C165H184Br2ClN29O33 — CID 158753907

About 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine

2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 158753907) has the molecular formula C165H184Br2ClN29O33 and a molecular weight of 3296.72 g/mol. Its IUPAC name is 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

• Compound Name: 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine
• PubChem CID: 158753907
• Molecular Formula: C165H184Br2ClN29O33
• Molecular Weight: 3296.72 g/mol
• Exact Mass: 3292.17
• IUPAC Name: 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine
• SMILES: BrCCBr.CC(C)(C)OC(=O)N1CCOc2ccc(N)cc21.CC(C)(C)OC(=O)N1CCOc2ccc(N3C(=O)Cc4c(N(Cc5ccccc5)Cc5ccccc5)ncnc43)cc21.CC(C)(C)OC(=O)N1CCOc2ccc(Nc3ncnc(N(Cc4ccccc4)Cc4ccccc4)c3N)cc21.CC(C)(C)OC(=O)N1CCOc2ccc(Nc3ncnc(N(Cc4ccccc4)Cc4ccccc4)c3[N+](=O)[O-])cc21.CC(C)(C)OC(=O)N1CCOc2ccc([N+](=O)[O-])cc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.O=[N+]([O-])c1ccc2c(c1)NCCO2
• InChI: InChI=1S/C33H33N5O4.C31H32N6O5.C31H34N6O3.C18H15ClN4O2.C13H16N2O5.C13H18N2O3.C10H18O5.C8H8N2O3.C6H6N2O3.C2H4Br2/c1-33(2,3)42-32(40)37-16-17-41-28-15-14-25(18-27(28)37)38-29(39)19-26-30(34-22-35-31(26)38)36(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24;1-31(2,3)42-30(38)36-16-17-41-26-15-14-24(18-25(26)36)34-28-27(37(39)40)29(33-21-32-28)35(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23;1-31(2,3)40-30(38)37-16-17-39-26-15-14-24(18-25(26)37)35-28-27(32)29(34-21-33-28)36(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-13(2,3)20-12(16)14-6-7-19-11-5-4-9(15(17)18)8-10(11)14;1-13(2,3)18-12(16)15-6-7-17-11-5-4-9(14)8-10(11)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;11-10(12)6-1-2-8-7(5-6)9-3-4-13-8;7-5-3-4(8(10)11)1-2-6(5)9;3-1-2-4/h4-15,18,22H,16-17,19-21H2,1-3H3;4-15,18,21H,16-17,19-20H2,1-3H3,(H,32,33,34);4-15,18,21H,16-17,19-20,32H2,1-3H3,(H,33,34,35);1-10,13H,11-12H2;4-5,8H,6-7H2,1-3H3;4-5,8H,6-7,14H2,1-3H3;1-6H3;1-2,5,9H,3-4H2;1-3,9H,7H2;1-2H2
• InChIKey: INUZONUSQNVAGQ-UHFFFAOYSA-N
• XLogP: 34.96
• TPSA: 751.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 51
• Rotatable Bonds: 31
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3296.72
LogP ≤ 5	34.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine?

The IUPAC name of 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine (CID 158753907) is 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine.

What is the SMILES notation for 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine?

The canonical SMILES for 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine is BrCCBr.CC(C)(C)OC(=O)N1CCOc2ccc(N)cc21.CC(C)(C)OC(=O)N1CCOc2ccc(N3C(=O)Cc4c(N(Cc5ccccc5)Cc5ccccc5)ncnc43)cc21.CC(C)(C)OC(=O)N1CCOc2ccc(Nc3ncnc(N(Cc4ccccc4)Cc4ccccc4)c3N)cc21.CC(C)(C)OC(=O)N1CCOc2ccc(Nc3ncnc(N(Cc4ccccc4)Cc4ccccc4)c3[N+](=O)[O-])cc21.CC(C)(C)OC(=O)N1CCOc2ccc([N+](=O)[O-])cc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.O=[N+]([O-])c1ccc2c(c1)NCCO2.

What is the InChIKey of 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine?

The InChIKey is INUZONUSQNVAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4.C31H32N6O5.C31H34N6O3.C18H15ClN4O2.C13H16N2O5.C13H18N2O3.C10H18O5.C8H8N2O3.C6H6N2O3.C2H4Br2/c1-33(2,3)42-32(40)37-16-17-41-28-15-14-25(18-27(28)37)38-29(39)19-26-30(34-22-35-31(26)38)36(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24;1-31(2,3)42-30(38)36-16-17-41-26-15-14-24(18-25(26)36)34-28-27(37(39)40)29(33-21-32-28)35(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23;1-31(2,3)40-30(38)37-16-17-39-26-15-14-24(18-25(26)37)35-28-27(32)29(34-21-33-28)36(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-13(2,3)20-12(16)14-6-7-19-11-5-4-9(15(17)18)8-10(11)14;1-13(2,3)18-12(16)15-6-7-17-11-5-4-9(14)8-10(11)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;11-10(12)6-1-2-8-7(5-6)9-3-4-13-8;7-5-3-4(8(10)11)1-2-6(5)9;3-1-2-4/h4-15,18,22H,16-17,19-21H2,1-3H3;4-15,18,21H,16-17,19-20H2,1-3H3,(H,32,33,34);4-15,18,21H,16-17,19-20,32H2,1-3H3,(H,33,34,35);1-10,13H,11-12H2;4-5,8H,6-7H2,1-3H3;4-5,8H,6-7,14H2,1-3H3;1-6H3;1-2,5,9H,3-4H2;1-3,9H,7H2;1-2H2.

What are the key properties of 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine?

2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 3296.72 g/mol, XLogP of 34.96, 31 rotatable bonds, 7 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 158753907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).