3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide

C11H13ClN2O3 — CID 62726618

IUPAC3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)CCl
InChIInChI=1S/C11H13ClN2O3/c1-7-5-9(14(16)17)3-4-10(7)13-11(15)8(2)6-12/h3-5,8H,6H2,1-2H3,(H,13,15)
InChIKeySMARMIPBISWIMQ-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.72
Rot. Bonds4

About 3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide

3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 62726618) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID62726618
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)CCl
InChIInChI=1S/C11H13ClN2O3/c1-7-5-9(14(16)17)3-4-10(7)13-11(15)8(2)6-12/h3-5,8H,6H2,1-2H3,(H,13,15)
InChIKeySMARMIPBISWIMQ-UHFFFAOYSA-N
XLogP2.72
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.72
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 3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide 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

3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735
3-chloro-N-(2-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 55110565
3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide
CID 103145250
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
CID 79011732
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 61178947
N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 55246953
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
CID 62726428
N-(4-bromo-2-nitrophenyl)-3-chloro-2-methylpropanamide
CID 55110433
(2R)-N-(2-methyl-4-nitrophenyl)-2-phenoxypropanamide
CID 7453832
(2S)-N-(2-methyl-4-nitrophenyl)-2-phenoxypropanamide
CID 7453834

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide (CID 62726618) is 3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)CCl.
What is the InChIKey of 3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is SMARMIPBISWIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7-5-9(14(16)17)3-4-10(7)13-11(15)8(2)6-12/h3-5,8H,6H2,1-2H3,(H,13,15).
What are the key properties of 3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide?
3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 256.69 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 62726618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).