[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone

C19H13ClN2O3 — CID 3826701

IUPAC[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13ClN2O3/c20-14-6-11-18(21-15-7-9-16(10-8-15)22(24)25)17(12-14)19(23)13-4-2-1-3-5-13/h1-12,21H
InChIKeyASFPEDBTBOBABG-UHFFFAOYSA-N
MW352.78 g/mol
LogP5.22
Rot. Bonds5

About [5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone

[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone (PubChem CID 3826701) has the molecular formula C19H13ClN2O3 and a molecular weight of 352.78 g/mol. Its IUPAC name is [5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone
PubChem CID3826701
Molecular FormulaC19H13ClN2O3
Molecular Weight352.78 g/mol
Exact Mass352.06
IUPAC Name[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13ClN2O3/c20-14-6-11-18(21-15-7-9-16(10-8-15)22(24)25)17(12-14)19(23)13-4-2-1-3-5-13/h1-12,21H
InChIKeyASFPEDBTBOBABG-UHFFFAOYSA-N
XLogP5.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.78
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 1354566
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4652681
[2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone
CID 23735046
[4-(2-methyl-4-nitroanilino)phenyl]-phenylmethanone
CID 18358129
methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 1279650
1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea
CID 3126800
2-(2-benzoyl-4-chloroanilino)acetate
CID 4162627
N-(2-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 4512617
(2-bromo-4-chlorophenyl)-(4-nitrophenyl)methanone
CID 68537792
[5-chloro-2-(cyclopropylamino)phenyl]-phenylmethanone
CID 14598884

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone (CID 3826701) is [5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)ccc1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone?
The InChIKey is ASFPEDBTBOBABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3/c20-14-6-11-18(21-15-7-9-16(10-8-15)22(24)25)17(12-14)19(23)13-4-2-1-3-5-13/h1-12,21H.
What are the key properties of [5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone?
[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone has a molecular weight of 352.78 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone is sourced from PubChem (CID 3826701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).