methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate

C19H15ClN2O6 — CID 142567396

IUPACmethyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C19H15ClN2O6/c1-28-19(25)14-10-12(22(26)27)5-6-13(14)18(24)21-8-2-3-17(23)15-9-11(20)4-7-16(15)21/h4-7,9-10H,2-3,8H2,1H3
InChIKeyCMIAZHZUQPFGLR-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.66
Rot. Bonds3

About methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate

methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate (PubChem CID 142567396) has the molecular formula C19H15ClN2O6 and a molecular weight of 402.79 g/mol. Its IUPAC name is methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate
PubChem CID142567396
Molecular FormulaC19H15ClN2O6
Molecular Weight402.79 g/mol
Exact Mass402.06
IUPAC Namemethyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C19H15ClN2O6/c1-28-19(25)14-10-12(22(26)27)5-6-13(14)18(24)21-8-2-3-17(23)15-9-11(20)4-7-16(15)21/h4-7,9-10H,2-3,8H2,1H3
InChIKeyCMIAZHZUQPFGLR-UHFFFAOYSA-N
XLogP3.66
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 139795640
7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607774
1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607822
1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19608075
6-chloro-1-(2,3,4-trifluorobenzoyl)-2,3-dihydroquinolin-4-one
CID 110406498
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55671446
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506013
(2-methyl-4-nitrophenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 60619760

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate (CID 142567396) is methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21.
What is the InChIKey of methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate?
The InChIKey is CMIAZHZUQPFGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O6/c1-28-19(25)14-10-12(22(26)27)5-6-13(14)18(24)21-8-2-3-17(23)15-9-11(20)4-7-16(15)21/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate?
methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate has a molecular weight of 402.79 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate is sourced from PubChem (CID 142567396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).