N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide

C12H15ClN2O3 — CID 114301822

IUPACN-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCC(C)Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-8-7-10(3-4-11(8)15(17)18)12(16)14-6-5-9(2)13/h3-4,7,9H,5-6H2,1-2H3,(H,14,16)
InChIKeyQSOHREXRTMCYNB-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.65
Rot. Bonds5

About N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide

N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide (PubChem CID 114301822) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
PubChem CID114301822
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC NameN-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCC(C)Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-8-7-10(3-4-11(8)15(17)18)12(16)14-6-5-9(2)13/h3-4,7,9H,5-6H2,1-2H3,(H,14,16)
InChIKeyQSOHREXRTMCYNB-UHFFFAOYSA-N
XLogP2.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
CID 103861972
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235
N-[2-(2,4-dichlorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 2557905
2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65223308
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide (CID 114301822) is N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCCC(C)Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide?
The InChIKey is QSOHREXRTMCYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8-7-10(3-4-11(8)15(17)18)12(16)14-6-5-9(2)13/h3-4,7,9H,5-6H2,1-2H3,(H,14,16).
What are the key properties of N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide?
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide has a molecular weight of 270.72 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 114301822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).