N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide

C18H17N3O4 — CID 36725051

IUPACN-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
SMILESCC(=O)c1ccc(Nc2cccc(NC(=O)C3CC3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4/c1-11(22)13-7-8-16(17(9-13)21(24)25)19-14-3-2-4-15(10-14)20-18(23)12-5-6-12/h2-4,7-10,12,19H,5-6H2,1H3,(H,20,23)
InChIKeyJOPGOHRKUWSOFS-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.89
Rot. Bonds6

About N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide

N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide (PubChem CID 36725051) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
PubChem CID36725051
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
SMILESCC(=O)c1ccc(Nc2cccc(NC(=O)C3CC3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4/c1-11(22)13-7-8-16(17(9-13)21(24)25)19-14-3-2-4-15(10-14)20-18(23)12-5-6-12/h2-4,7-10,12,19H,5-6H2,1H3,(H,20,23)
InChIKeyJOPGOHRKUWSOFS-UHFFFAOYSA-N
XLogP3.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
N-cyclopropyl-4-(3-hydroxyanilino)-3-nitrobenzamide
CID 84819035
N-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451
4-(cyclopropanecarbonylamino)-N-(3-nitrophenyl)benzamide
CID 17359573
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441
4-anilino-3-nitrobenzoic acid
CID 3824366
1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
CID 133342609
4-N-(4-acetylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150327
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide (CID 36725051) is N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide is CC(=O)c1ccc(Nc2cccc(NC(=O)C3CC3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide?
The InChIKey is JOPGOHRKUWSOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11(22)13-7-8-16(17(9-13)21(24)25)19-14-3-2-4-15(10-14)20-18(23)12-5-6-12/h2-4,7-10,12,19H,5-6H2,1H3,(H,20,23).
What are the key properties of N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide?
N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide has a molecular weight of 339.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 36725051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).