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

C17H13ClN2O4 — CID 19607774

IUPAC7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc21
InChIInChI=1S/C17H13ClN2O4/c18-12-5-8-15-14(10-12)16(21)2-1-9-19(15)17(22)11-3-6-13(7-4-11)20(23)24/h3-8,10H,1-2,9H2
InChIKeyAMFHCCOIWZMTIM-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.87
Rot. Bonds2

About 7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one

7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 19607774) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is 7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID19607774
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc21
InChIInChI=1S/C17H13ClN2O4/c18-12-5-8-15-14(10-12)16(21)2-1-9-19(15)17(22)11-3-6-13(7-4-11)20(23)24/h3-8,10H,1-2,9H2
InChIKeyAMFHCCOIWZMTIM-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

7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 139795640
methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate
CID 142567396
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
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
1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19608075
1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607822
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 895005
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 22071819
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
1-(4-aminobenzoyl)-7-methyl-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607937
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-4-nitrobenzamide
CID 16835048

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one (CID 19607774) is 7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one is O=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is AMFHCCOIWZMTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c18-12-5-8-15-14(10-12)16(21)2-1-9-19(15)17(22)11-3-6-13(7-4-11)20(23)24/h3-8,10H,1-2,9H2.
What are the key properties of 7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
7-chloro-1-(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 7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 19607774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).