N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide

C14H17N3O4 — CID 53384979

IUPACN-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide
SMILESCN1CCCCC(NC(=O)c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H17N3O4/c1-16-8-3-2-7-12(14(16)19)15-13(18)10-5-4-6-11(9-10)17(20)21/h4-6,9,12H,2-3,7-8H2,1H3,(H,15,18)
InChIKeyDDRMKMXJZSZZAF-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.34
Rot. Bonds3

About N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide

N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide (PubChem CID 53384979) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide
PubChem CID53384979
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide
SMILESCN1CCCCC(NC(=O)c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H17N3O4/c1-16-8-3-2-7-12(14(16)19)15-13(18)10-5-4-6-11(9-10)17(20)21/h4-6,9,12H,2-3,7-8H2,1H3,(H,15,18)
InChIKeyDDRMKMXJZSZZAF-UHFFFAOYSA-N
XLogP1.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
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

N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide
CID 53488341
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide
CID 886391
2-methoxy-N-(1-methyl-2-oxoazepan-3-yl)benzamide
CID 53384965
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
N-[(Z)-1-cyclopropylethylideneamino]-3-nitrobenzamide
CID 5396770
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
3-nitro-N-[2-oxo-2-(piperidin-1-ylamino)ethyl]benzamide
CID 9271319
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
1-cyclopropyl-3-[(3-nitrobenzoyl)amino]urea
CID 47131760
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
CID 63115450

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide?
The IUPAC name of N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide (CID 53384979) is N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide?
The canonical SMILES for N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide is CN1CCCCC(NC(=O)c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide?
The InChIKey is DDRMKMXJZSZZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-16-8-3-2-7-12(14(16)19)15-13(18)10-5-4-6-11(9-10)17(20)21/h4-6,9,12H,2-3,7-8H2,1H3,(H,15,18).
What are the key properties of N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide?
N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide has a molecular weight of 291.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 53384979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).