tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene

C41H53N9O10 — CID 158497914

About tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene

tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene (PubChem CID 158497914) has the molecular formula C41H53N9O10 and a molecular weight of 831.93 g/mol. Its IUPAC name is tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene.

Molecular Properties

• Compound Name: tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene
• PubChem CID: 158497914
• Molecular Formula: C41H53N9O10
• Molecular Weight: 831.93 g/mol
• Exact Mass: 831.39
• IUPAC Name: tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene
• SMILES: C.C=C=C.CC(C)(C)OC(=O)N1CCOc2ccc([N+](=O)[O-])cc21.CCN(C(=O)NC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=[N+]([O-])c1ccc2c(c1)NCCO2
• InChI: InChI=1S/C16H21N5O2.C13H16N2O5.C8H8N2O3.C3H4.CH4/c1-3-21(16(22)17-2)13-4-5-15-14(8-13)20(6-7-23-15)10-12-9-18-11-19-12;1-13(2,3)20-12(16)14-6-7-19-11-5-4-9(15(17)18)8-10(11)14;11-10(12)6-1-2-8-7(5-6)9-3-4-13-8;1-3-2;/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,22)(H,18,19);4-5,8H,6-7H2,1-3H3;1-2,5,9H,3-4H2;1-2H2;1H4
• InChIKey: HJNGDWLFPZWIHV-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 219.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.93
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene?

The IUPAC name of tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene (CID 158497914) is tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene.

What is the SMILES notation for tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene?

The canonical SMILES for tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene is C.C=C=C.CC(C)(C)OC(=O)N1CCOc2ccc([N+](=O)[O-])cc21.CCN(C(=O)NC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=[N+]([O-])c1ccc2c(c1)NCCO2.

What is the InChIKey of tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene?

The InChIKey is HJNGDWLFPZWIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.C13H16N2O5.C8H8N2O3.C3H4.CH4/c1-3-21(16(22)17-2)13-4-5-15-14(8-13)20(6-7-23-15)10-12-9-18-11-19-12;1-13(2,3)20-12(16)14-6-7-19-11-5-4-9(15(17)18)8-10(11)14;11-10(12)6-1-2-8-7(5-6)9-3-4-13-8;1-3-2;/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,22)(H,18,19);4-5,8H,6-7H2,1-3H3;1-2,5,9H,3-4H2;1-2H2;1H4.

What are the key properties of tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene?

tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene has a molecular weight of 831.93 g/mol, XLogP of 7.70, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;methane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;propa-1,2-diene is sourced from PubChem (CID 158497914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).