2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane

C109H154BrCl3N30O20 — CID 160714905

About 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane

2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane (PubChem CID 160714905) has the molecular formula C109H154BrCl3N30O20 and a molecular weight of 2390.88 g/mol. Its IUPAC name is 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane.

Molecular Properties

• Compound Name: 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane
• PubChem CID: 160714905
• Molecular Formula: C109H154BrCl3N30O20
• Molecular Weight: 2390.88 g/mol
• Exact Mass: 2387.02
• IUPAC Name: 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCN(c2ccnc(Cl)c2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCNCC1.CN.CN1C(=O)Cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ccnc21.CNc1nccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1N.CNc1nccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1[N+](=O)[O-].N#Cc1ccccc1CBr.O=[N+]([O-])c1c(Cl)ccnc1Cl.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
• InChI: InChI=1S/C24H28N6O3.C17H24N4O3.C15H23N5O4.C15H25N5O2.C14H19ClN4O4.C9H18N2O2.C8H6BrN.C5H2Cl2N2O2.CH5N.CH4/c1-24(2,3)33-23(32)29-14-12-28(13-15-29)19-10-11-26-21-20(19)30(22(31)27(21)5)16-17-8-6-7-9-18(17)25-4;1-17(2,3)24-16(23)21-9-7-20(8-10-21)13-5-6-18-15-12(13)11-14(22)19(15)4;1-15(2,3)24-14(21)19-9-7-18(8-10-19)11-5-6-17-13(16-4)12(11)20(22)23;1-15(2,3)22-14(21)20-9-7-19(8-10-20)11-5-6-18-13(17-4)12(11)16;1-14(2,3)23-13(20)18-8-6-17(7-9-18)10-4-5-16-12(15)11(10)19(21)22;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-7-3-1-2-4-8(7)6-10;6-3-1-2-8-5(7)4(3)9(10)11;1-2;/h6-11H,12-16H2,1-3,5H3;5-6H,7-11H2,1-4H3;5-6H,7-10H2,1-4H3,(H,16,17);5-6H,7-10,16H2,1-4H3,(H,17,18);4-5H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-4H,5H2;1-2H;2H2,1H3;1H4
• InChIKey: RSIOPTJHZHBRKU-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 563.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 13
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2390.88
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane?

The IUPAC name of 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane (CID 160714905) is 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane.

What is the SMILES notation for 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane?

The canonical SMILES for 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane is C.CC(C)(C)OC(=O)N1CCN(c2ccnc(Cl)c2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCNCC1.CN.CN1C(=O)Cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ccnc21.CNc1nccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1N.CNc1nccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1[N+](=O)[O-].N#Cc1ccccc1CBr.O=[N+]([O-])c1c(Cl)ccnc1Cl.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.

What is the InChIKey of 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane?

The InChIKey is RSIOPTJHZHBRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3.C17H24N4O3.C15H23N5O4.C15H25N5O2.C14H19ClN4O4.C9H18N2O2.C8H6BrN.C5H2Cl2N2O2.CH5N.CH4/c1-24(2,3)33-23(32)29-14-12-28(13-15-29)19-10-11-26-21-20(19)30(22(31)27(21)5)16-17-8-6-7-9-18(17)25-4;1-17(2,3)24-16(23)21-9-7-20(8-10-21)13-5-6-18-15-12(13)11-14(22)19(15)4;1-15(2,3)24-14(21)19-9-7-18(8-10-19)11-5-6-17-13(16-4)12(11)20(22)23;1-15(2,3)22-14(21)20-9-7-19(8-10-20)11-5-6-18-13(17-4)12(11)16;1-14(2,3)23-13(20)18-8-6-17(7-9-18)10-4-5-16-12(15)11(10)19(21)22;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-7-3-1-2-4-8(7)6-10;6-3-1-2-8-5(7)4(3)9(10)11;1-2;/h6-11H,12-16H2,1-3,5H3;5-6H,7-11H2,1-4H3;5-6H,7-10H2,1-4H3,(H,16,17);5-6H,7-10,16H2,1-4H3,(H,17,18);4-5H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-4H,5H2;1-2H;2H2,1H3;1H4.

What are the key properties of 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane?

2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane has a molecular weight of 2390.88 g/mol, XLogP of 17.39, 13 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)benzonitrile;tert-butyl 4-[3-amino-2-(methylamino)-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloro-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)-3-nitro-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,4-dichloro-3-nitropyridine;methanamine;methane is sourced from PubChem (CID 160714905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).