1-(3-nitroanilino)propan-2-one

C9H10N2O3 — CID 141021170

IUPAC1-(3-nitroanilino)propan-2-one
SMILESCC(=O)CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O3/c1-7(12)6-10-8-3-2-4-9(5-8)11(13)14/h2-5,10H,6H2,1H3
InChIKeyJGSOQCQLEMVGBZ-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.60
Rot. Bonds4

About 1-(3-nitroanilino)propan-2-one

1-(3-nitroanilino)propan-2-one (PubChem CID 141021170) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1-(3-nitroanilino)propan-2-one.

Molecular Properties

Compound Name1-(3-nitroanilino)propan-2-one
PubChem CID141021170
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name1-(3-nitroanilino)propan-2-one
SMILESCC(=O)CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O3/c1-7(12)6-10-8-3-2-4-9(5-8)11(13)14/h2-5,10H,6H2,1H3
InChIKeyJGSOQCQLEMVGBZ-UHFFFAOYSA-N
XLogP1.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3-nitroanilino)propan-2-ol
CID 43500225
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-methyl-2-(3-nitroanilino)-N-phenylacetamide
CID 9298118
N-(2-methoxyethyl)-2-(3-nitroanilino)acetamide
CID 113218646
3-(3-nitroanilino)propanoic acid
CID 3428930
3-(3-nitroanilino)propanamide
CID 21238871
N-(3-fluoro-4-methylphenyl)-2-(3-nitroanilino)acetamide
CID 8933282
3-(3-nitroanilino)propan-1-ol
CID 13409919
2-bromo-N'-[2-(3-nitroanilino)acetyl]benzohydrazide
CID 9081549
N-(2-methoxyphenyl)-2-(3-nitroanilino)acetamide
CID 9081418
3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
CID 65226300
N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide
CID 9274168

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitroanilino)propan-2-one?
The IUPAC name of 1-(3-nitroanilino)propan-2-one (CID 141021170) is 1-(3-nitroanilino)propan-2-one.
What is the SMILES notation for 1-(3-nitroanilino)propan-2-one?
The canonical SMILES for 1-(3-nitroanilino)propan-2-one is CC(=O)CNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitroanilino)propan-2-one?
The InChIKey is JGSOQCQLEMVGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-7(12)6-10-8-3-2-4-9(5-8)11(13)14/h2-5,10H,6H2,1H3.
What are the key properties of 1-(3-nitroanilino)propan-2-one?
1-(3-nitroanilino)propan-2-one has a molecular weight of 194.19 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitroanilino)propan-2-one is sourced from PubChem (CID 141021170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).