2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione

C18H13NO2 — CID 146457509

IUPAC2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(c2ccccc2)C(=O)C=C1Nc1ccccc1
InChIInChI=1S/C18H13NO2/c20-17-12-16(19-14-9-5-2-6-10-14)18(21)11-15(17)13-7-3-1-4-8-13/h1-12,19H
InChIKeyZQLZHJXUTAHJOQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.22
Rot. Bonds3

About 2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione

2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 146457509) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione
PubChem CID146457509
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(c2ccccc2)C(=O)C=C1Nc1ccccc1
InChIInChI=1S/C18H13NO2/c20-17-12-16(19-14-9-5-2-6-10-14)18(21)11-15(17)13-7-3-1-4-8-13/h1-12,19H
InChIKeyZQLZHJXUTAHJOQ-UHFFFAOYSA-N
XLogP3.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one
CID 2817765
2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione
CID 19008554
2,3,4-triphenylcyclopenta-2,4-dien-1-one
CID 12722873
2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
CID 102437151
2-(3-anilinoanilino)naphthalene-1,4-dione
CID 35206766
cyclohexa-2,5-diene-1,4-dione;2-phenylcyclohexa-2,5-diene-1,4-dione
CID 158662900
2-anilino-8-hydroxynaphthalene-1,4-dione
CID 73355164
6-anilino-1-methylindazole-4,7-dione
CID 15013950
5-anilino-2,3-dimethylindazole-4,7-dione
CID 13000180
4-anilinocyclohexa-3,5-diene-1,2-dione
CID 18981328
azane;N-phenylaniline
CID 67074378
6-anilinoquinazoline-5,8-dione
CID 11776927

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione (CID 146457509) is 2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione is O=C1C=C(c2ccccc2)C(=O)C=C1Nc1ccccc1.
What is the InChIKey of 2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZQLZHJXUTAHJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c20-17-12-16(19-14-9-5-2-6-10-14)18(21)11-15(17)13-7-3-1-4-8-13/h1-12,19H.
What are the key properties of 2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione?
2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 275.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 146457509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).