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

C12H15ClN2O3 — CID 55246953

IUPAC3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)(C)CCl
InChIInChI=1S/C12H15ClN2O3/c1-8-6-9(15(17)18)4-5-10(8)14-11(16)12(2,3)7-13/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyWFNNWBMZKZSPOZ-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.11
Rot. Bonds4

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

3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 55246953) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID55246953
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)(C)CCl
InChIInChI=1S/C12H15ClN2O3/c1-8-6-9(15(17)18)4-5-10(8)14-11(16)12(2,3)7-13/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyWFNNWBMZKZSPOZ-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
CID 55245426
3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
CID 63679959
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid
CID 119107589
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
2-methyl-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 45097641
N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 43699406
3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 115426279
N-chloro-2-methyl-4-nitroaniline
CID 134879883
(2-methyl-4-nitrophenyl)thiourea
CID 3723044
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide (CID 55246953) is 3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is WFNNWBMZKZSPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8-6-9(15(17)18)4-5-10(8)14-11(16)12(2,3)7-13/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of 3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide?
3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 270.72 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 55246953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).