[2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone

C20H15ClN2O3 — CID 11349130

IUPAC[2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C20H15ClN2O3/c1-13-5-2-3-8-17(13)20(24)18-10-9-15(12-19(18)21)22-14-6-4-7-16(11-14)23(25)26/h2-12,22H,1H3
InChIKeyVWDJMPMDPQGPPT-UHFFFAOYSA-N
MW366.80 g/mol
LogP5.53
Rot. Bonds5

About [2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone

[2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone (PubChem CID 11349130) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is [2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone
PubChem CID11349130
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name[2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C20H15ClN2O3/c1-13-5-2-3-8-17(13)20(24)18-10-9-15(12-19(18)21)22-14-6-4-7-16(11-14)23(25)26/h2-12,22H,1H3
InChIKeyVWDJMPMDPQGPPT-UHFFFAOYSA-N
XLogP5.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.80
LogP ≤ 55.53
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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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone?
The IUPAC name of [2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone (CID 11349130) is [2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone.
What is the SMILES notation for [2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone?
The canonical SMILES for [2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of [2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone?
The InChIKey is VWDJMPMDPQGPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c1-13-5-2-3-8-17(13)20(24)18-10-9-15(12-19(18)21)22-14-6-4-7-16(11-14)23(25)26/h2-12,22H,1H3.
What are the key properties of [2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone?
[2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone has a molecular weight of 366.80 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone is sourced from PubChem (CID 11349130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).