2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone

C15H13ClN2O4 — CID 110823671

IUPAC2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C15H13ClN2O4/c1-22-12-5-2-10(3-6-12)15(19)9-17-11-4-7-14(18(20)21)13(16)8-11/h2-8,17H,9H2,1H3
InChIKeyUZSQIGFFTGFDES-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.55
Rot. Bonds6

About 2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone

2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone (PubChem CID 110823671) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is 2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone
PubChem CID110823671
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C15H13ClN2O4/c1-22-12-5-2-10(3-6-12)15(19)9-17-11-4-7-14(18(20)21)13(16)8-11/h2-8,17H,9H2,1H3
InChIKeyUZSQIGFFTGFDES-UHFFFAOYSA-N
XLogP3.55
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.55
H-Bond Donors ≤ 51
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

2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823710
2-(3-methoxyanilino)-1-(4-methoxyphenyl)ethanone
CID 1133350
1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823868
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone
CID 110825130
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
2-(naphthalen-2-ylamino)-1-(4-nitrophenyl)ethanone
CID 21230995
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
CID 82865358
2-anilino-N-(3-chloro-4-nitrophenyl)acetamide
CID 82865777
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 82865353

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone (CID 110823671) is 2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone?
The InChIKey is UZSQIGFFTGFDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-22-12-5-2-10(3-6-12)15(19)9-17-11-4-7-14(18(20)21)13(16)8-11/h2-8,17H,9H2,1H3.
What are the key properties of 2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone?
2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone has a molecular weight of 320.73 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 110823671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).