2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione

C15H7ClO4 — CID 102452624

IUPAC2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(c2coc3ccc(Cl)cc3c2=O)=C1
InChIInChI=1S/C15H7ClO4/c16-8-1-4-14-11(5-8)15(19)12(7-20-14)10-6-9(17)2-3-13(10)18/h1-7H
InChIKeySYZZLBMPYCOMCD-UHFFFAOYSA-N
MW286.67 g/mol
LogP2.54
Rot. Bonds1

About 2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione

2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 102452624) has the molecular formula C15H7ClO4 and a molecular weight of 286.67 g/mol. Its IUPAC name is 2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID102452624
Molecular FormulaC15H7ClO4
Molecular Weight286.67 g/mol
Exact Mass286.00
IUPAC Name2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(c2coc3ccc(Cl)cc3c2=O)=C1
InChIInChI=1S/C15H7ClO4/c16-8-1-4-14-11(5-8)15(19)12(7-20-14)10-6-9(17)2-3-13(10)18/h1-7H
InChIKeySYZZLBMPYCOMCD-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(6-bromo-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 102452625
2-(7-methoxy-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 10493126
6-chloro-3-(4-fluoro-3-methylphenyl)chromen-4-one
CID 24720654
3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one
CID 118263591
3-(5-chloro-2-methylphenyl)-6-fluorochromen-4-one
CID 141334267
6-chloro-3-(3-ethoxyphenyl)chromen-4-one
CID 24720651
6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one
CID 10870873
6-chloro-3-(piperidine-1-carbonyl)chromen-4-one
CID 42882768
3-but-2-ynyl-6-chlorochromen-4-one
CID 10847215
diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate
CID 15625837
3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
CID 3387838
3-(azepan-1-ylmethyl)-6-chlorochromen-4-one
CID 783077

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 102452624) is 2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(c2coc3ccc(Cl)cc3c2=O)=C1.
What is the InChIKey of 2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SYZZLBMPYCOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClO4/c16-8-1-4-14-11(5-8)15(19)12(7-20-14)10-6-9(17)2-3-13(10)18/h1-7H.
What are the key properties of 2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione?
2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 286.67 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102452624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).