(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone

C18H15ClN2O3 — CID 139315410

IUPAC(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
SMILESCC1=C(Cl)c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H15ClN2O3/c1-12-10-11-20(16-5-3-2-4-15(16)17(12)19)18(22)13-6-8-14(9-7-13)21(23)24/h2-9H,10-11H2,1H3
InChIKeyUKSZSLVBDFMENW-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.62
Rot. Bonds2

About (5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone

(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone (PubChem CID 139315410) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is (5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
PubChem CID139315410
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
SMILESCC1=C(Cl)c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H15ClN2O3/c1-12-10-11-20(16-5-3-2-4-15(16)17(12)19)18(22)13-6-8-14(9-7-13)21(23)24/h2-9H,10-11H2,1H3
InChIKeyUKSZSLVBDFMENW-UHFFFAOYSA-N
XLogP4.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 130187500
5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
CID 155205012
(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 154574511
(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
CID 22405064
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 895005
methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 137391491
7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607774
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
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 159730946

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone (CID 139315410) is (5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone is CC1=C(Cl)c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is UKSZSLVBDFMENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-12-10-11-20(16-5-3-2-4-15(16)17(12)19)18(22)13-6-8-14(9-7-13)21(23)24/h2-9H,10-11H2,1H3.
What are the key properties of (5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone?
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone has a molecular weight of 342.78 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 139315410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).