4-(azepan-1-yl)-3-nitrobenzamide

C13H17N3O3 — CID 2907452

IUPAC4-(azepan-1-yl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c14-13(17)10-5-6-11(12(9-10)16(18)19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H2,14,17)
InChIKeyJSIMBHAVKWNJLK-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.07
Rot. Bonds3

About 4-(azepan-1-yl)-3-nitrobenzamide

4-(azepan-1-yl)-3-nitrobenzamide (PubChem CID 2907452) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-nitrobenzamide
PubChem CID2907452
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(azepan-1-yl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c14-13(17)10-5-6-11(12(9-10)16(18)19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H2,14,17)
InChIKeyJSIMBHAVKWNJLK-UHFFFAOYSA-N
XLogP2.07
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.07
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

3-Nitro-4-(pyrrolidin-1-yl)benzaldehyde
CID 599518
3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
3-Nitro-4-[(2-phenylethyl)amino]benzamide
CID 2959722
[4-(4-Methylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 2905641
N-(3-fluoro-4-methylphenyl)-4-{[3-(4-methylpiperidin-1-yl)propyl]amino}-3-nitrobenzamide
CID 16194192
4-{[3-(3,5-dimethylpiperidin-1-yl)propyl]amino}-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 44422654
4-[Methyl-(1-methylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 4969156
4-(4-Acetylpiperazin-1-yl)-3-nitrobenzamide
CID 4969162
4-Azepan-1-yl-3-nitrobenzohydrazide
CID 16193425
N-cyclopropyl-3-nitro-4-piperidin-1-ylbenzamide
CID 16382685
3-Nitro-4-{[3-(4-morpholinyl)propyl]amino}benzamide
CID 2907080
4-(diethylamino)-3-nitro-N-phenylbenzamide
CID 2945792

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-nitrobenzamide?
The IUPAC name of 4-(azepan-1-yl)-3-nitrobenzamide (CID 2907452) is 4-(azepan-1-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(azepan-1-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(azepan-1-yl)-3-nitrobenzamide is NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-yl)-3-nitrobenzamide?
The InChIKey is JSIMBHAVKWNJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-13(17)10-5-6-11(12(9-10)16(18)19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H2,14,17).
What are the key properties of 4-(azepan-1-yl)-3-nitrobenzamide?
4-(azepan-1-yl)-3-nitrobenzamide has a molecular weight of 263.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 2907452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).