4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one

C34H29ClN4O8 — CID 160715469

IUPAC4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one
SMILESO=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.O=C1CCCNc2ccccc21
InChIInChI=1S/C17H14N2O4.C10H11NO.C7H4ClNO3/c20-16-6-3-11-18(15-5-2-1-4-14(15)16)17(21)12-7-9-13(10-8-12)19(22)23;12-10-6-3-7-11-9-5-2-1-4-8(9)10;8-7(10)5-1-3-6(4-2-5)9(11)12/h1-2,4-5,7-10H,3,6,11H2;1-2,4-5,11H,3,6-7H2;1-4H
InChIKeyRSKHPMKDKVCHNP-UHFFFAOYSA-N
MW657.08 g/mol
LogP7.27
Rot. Bonds4

About 4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one

4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one (PubChem CID 160715469) has the molecular formula C34H29ClN4O8 and a molecular weight of 657.08 g/mol. Its IUPAC name is 4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one.

Molecular Properties

Compound Name4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one
PubChem CID160715469
Molecular FormulaC34H29ClN4O8
Molecular Weight657.08 g/mol
Exact Mass656.17
IUPAC Name4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one
SMILESO=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.O=C1CCCNc2ccccc21
InChIInChI=1S/C17H14N2O4.C10H11NO.C7H4ClNO3/c20-16-6-3-11-18(15-5-2-1-4-14(15)16)17(21)12-7-9-13(10-8-12)19(22)23;12-10-6-3-7-11-9-5-2-1-4-8(9)10;8-7(10)5-1-3-6(4-2-5)9(11)12/h1-2,4-5,7-10H,3,6,11H2;1-2,4-5,11H,3,6-7H2;1-4H
InChIKeyRSKHPMKDKVCHNP-UHFFFAOYSA-N
XLogP7.27
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607774
(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
CID 22405064
1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19608075
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46169377
5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
CID 155205012
1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
CID 19608125
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 130187500
(2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one
CID 67702535

Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one?
The IUPAC name of 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) is 4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one.
What is the SMILES notation for 4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one?
The canonical SMILES for 4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one is O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.O=C1CCCNc2ccccc21.
What is the InChIKey of 4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one?
The InChIKey is RSKHPMKDKVCHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4.C10H11NO.C7H4ClNO3/c20-16-6-3-11-18(15-5-2-1-4-14(15)16)17(21)12-7-9-13(10-8-12)19(22)23;12-10-6-3-7-11-9-5-2-1-4-8(9)10;8-7(10)5-1-3-6(4-2-5)9(11)12/h1-2,4-5,7-10H,3,6,11H2;1-2,4-5,11H,3,6-7H2;1-4H.
What are the key properties of 4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one?
4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one has a molecular weight of 657.08 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one is sourced from PubChem (CID 160715469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).