2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione

C12H7ClO2 — CID 86013864

IUPAC2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(c2ccccc2)=C1Cl
InChIInChI=1S/C12H7ClO2/c13-12-10(15)7-6-9(14)11(12)8-4-2-1-3-5-8/h1-7H
InChIKeyKCSQVGNCRIEJGM-UHFFFAOYSA-N
MW218.64 g/mol
LogP2.34
Rot. Bonds1

About 2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione

2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 86013864) has the molecular formula C12H7ClO2 and a molecular weight of 218.64 g/mol. Its IUPAC name is 2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione
PubChem CID86013864
Molecular FormulaC12H7ClO2
Molecular Weight218.64 g/mol
Exact Mass218.01
IUPAC Name2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(c2ccccc2)=C1Cl
InChIInChI=1S/C12H7ClO2/c13-12-10(15)7-6-9(14)11(12)8-4-2-1-3-5-8/h1-7H
InChIKeyKCSQVGNCRIEJGM-UHFFFAOYSA-N
XLogP2.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione (CID 86013864) is 2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(c2ccccc2)=C1Cl.
What is the InChIKey of 2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KCSQVGNCRIEJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO2/c13-12-10(15)7-6-9(14)11(12)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione?
2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 218.64 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 86013864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).