3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide

C12H15ClN2O3 — CID 103145250

IUPAC3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)C(C)CCl
InChIInChI=1S/C12H15ClN2O3/c1-7-5-11(15(17)18)8(2)4-10(7)14-12(16)9(3)6-13/h4-5,9H,6H2,1-3H3,(H,14,16)
InChIKeyWXVXLWZAIFUENB-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.03
Rot. Bonds4

About 3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide

3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide (PubChem CID 103145250) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide
PubChem CID103145250
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)C(C)CCl
InChIInChI=1S/C12H15ClN2O3/c1-7-5-11(15(17)18)8(2)4-10(7)14-12(16)9(3)6-13/h4-5,9H,6H2,1-3H3,(H,14,16)
InChIKeyWXVXLWZAIFUENB-UHFFFAOYSA-N
XLogP3.03
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.03
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'}

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Related Compounds

3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 62726618
(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
CID 103145485
N-(4,5-dimethyl-2-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79202126
3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)-2-methylpropanamide
CID 113439011
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735
N-(4-bromo-2-nitrophenyl)-3-chloro-2-methylpropanamide
CID 55110433
(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 103145571
2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide
CID 103145436
4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499176
N-(2,5-dimethyl-4-nitrophenyl)prop-2-enamide
CID 70500560
N-(3-bromo-4-nitrophenyl)-3-chloro-2-methylpropanamide
CID 82864604
3-chloro-N-(2-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 55110565

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide?
The IUPAC name of 3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide (CID 103145250) is 3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide is Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)C(C)CCl.
What is the InChIKey of 3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide?
The InChIKey is WXVXLWZAIFUENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7-5-11(15(17)18)8(2)4-10(7)14-12(16)9(3)6-13/h4-5,9H,6H2,1-3H3,(H,14,16).
What are the key properties of 3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide?
3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide has a molecular weight of 270.72 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide is sourced from PubChem (CID 103145250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).