1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one

C17H13ClN2O4 — CID 19608075

IUPAC1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc21
InChIInChI=1S/C17H13ClN2O4/c18-14-10-11(20(23)24)7-8-12(14)17(22)19-9-3-6-16(21)13-4-1-2-5-15(13)19/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyQPGNNDDBLWCIAS-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.87
Rot. Bonds2

About 1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one

1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 19608075) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID19608075
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc21
InChIInChI=1S/C17H13ClN2O4/c18-14-10-11(20(23)24)7-8-12(14)17(22)19-9-3-6-16(21)13-4-1-2-5-15(13)19/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyQPGNNDDBLWCIAS-UHFFFAOYSA-N
XLogP3.87
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607822
7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 139795640
(2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55342446
methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate
CID 142567396
7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607774
N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608146
4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one
CID 160715469
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907
2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 4876796
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one (CID 19608075) is 1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one is O=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc21.
What is the InChIKey of 1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is QPGNNDDBLWCIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c18-14-10-11(20(23)24)7-8-12(14)17(22)19-9-3-6-16(21)13-4-1-2-5-15(13)19/h1-2,4-5,7-8,10H,3,6,9H2.
What are the key properties of 1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 344.75 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 19608075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).