N-(4-methylpentyl)-3-nitrobenzamide

C13H18N2O3 — CID 3280020

IUPACN-(4-methylpentyl)-3-nitrobenzamide
SMILESCC(C)CCCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-10(2)5-4-8-14-13(16)11-6-3-7-12(9-11)15(17)18/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,14,16)
InChIKeyRWXFJULPGOVDRC-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.76
Rot. Bonds6

About N-(4-methylpentyl)-3-nitrobenzamide

N-(4-methylpentyl)-3-nitrobenzamide (PubChem CID 3280020) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(4-methylpentyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methylpentyl)-3-nitrobenzamide
PubChem CID3280020
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(4-methylpentyl)-3-nitrobenzamide
SMILESCC(C)CCCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-10(2)5-4-8-14-13(16)11-6-3-7-12(9-11)15(17)18/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,14,16)
InChIKeyRWXFJULPGOVDRC-UHFFFAOYSA-N
XLogP2.76
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
CID 82097424
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55397971
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentyl)-3-nitrobenzamide?
The IUPAC name of N-(4-methylpentyl)-3-nitrobenzamide (CID 3280020) is N-(4-methylpentyl)-3-nitrobenzamide.
What is the SMILES notation for N-(4-methylpentyl)-3-nitrobenzamide?
The canonical SMILES for N-(4-methylpentyl)-3-nitrobenzamide is CC(C)CCCNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methylpentyl)-3-nitrobenzamide?
The InChIKey is RWXFJULPGOVDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(2)5-4-8-14-13(16)11-6-3-7-12(9-11)15(17)18/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,14,16).
What are the key properties of N-(4-methylpentyl)-3-nitrobenzamide?
N-(4-methylpentyl)-3-nitrobenzamide has a molecular weight of 250.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-3-nitrobenzamide is sourced from PubChem (CID 3280020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).