N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide

C12H15ClN2O3 — CID 66765017

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O3/c1-12(2,3)11(16)14-7-8-4-5-9(13)10(6-8)15(17)18/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyJDVIUBIEWLWZJW-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.91
Rot. Bonds3

About N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide

N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide (PubChem CID 66765017) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
PubChem CID66765017
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O3/c1-12(2,3)11(16)14-7-8-4-5-9(13)10(6-8)15(17)18/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyJDVIUBIEWLWZJW-UHFFFAOYSA-N
XLogP2.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852557
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 115558178
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide (CID 66765017) is N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide?
The InChIKey is JDVIUBIEWLWZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-12(2,3)11(16)14-7-8-4-5-9(13)10(6-8)15(17)18/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide?
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide has a molecular weight of 270.72 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 66765017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).