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

C15H13ClN2O4 — CID 110823868

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
SMILESCOc1ccc(C(=O)CNc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C15H13ClN2O4/c1-22-15-7-2-10(8-13(15)16)14(19)9-17-11-3-5-12(6-4-11)18(20)21/h2-8,17H,9H2,1H3
InChIKeySMDVCKVTVNGQSF-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.55
Rot. Bonds6

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

1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone (PubChem CID 110823868) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
PubChem CID110823868
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
SMILESCOc1ccc(C(=O)CNc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C15H13ClN2O4/c1-22-15-7-2-10(8-13(15)16)14(19)9-17-11-3-5-12(6-4-11)18(20)21/h2-8,17H,9H2,1H3
InChIKeySMDVCKVTVNGQSF-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

1-(3-fluoro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823681
2-(3-chloro-4-methoxyanilino)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110823882
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823710
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2715200
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110823924
2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone
CID 110823671
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110827659
1-(4-methoxy-3-methylphenyl)-2-(4-methylanilino)ethanone
CID 94279481
2-(3-chloro-4-methoxyanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824050
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94271574

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone (CID 110823868) is 1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone is COc1ccc(C(=O)CNc2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone?
The InChIKey is SMDVCKVTVNGQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-22-15-7-2-10(8-13(15)16)14(19)9-17-11-3-5-12(6-4-11)18(20)21/h2-8,17H,9H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone?
1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)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 1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone is sourced from PubChem (CID 110823868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).