4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride

C15H10Cl2O3 — CID 88606159

IUPAC4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
SMILESO=C(C1=CCC(C(=O)Cl)(C(=O)Cl)C=C1)c1ccccc1
InChIInChI=1S/C15H10Cl2O3/c16-13(19)15(14(17)20)8-6-11(7-9-15)12(18)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyODWXKOIHVZFSHT-UHFFFAOYSA-N
MW309.15 g/mol
LogP3.27
Rot. Bonds4

About 4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride

4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride (PubChem CID 88606159) has the molecular formula C15H10Cl2O3 and a molecular weight of 309.15 g/mol. Its IUPAC name is 4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride.

Molecular Properties

Compound Name4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
PubChem CID88606159
Molecular FormulaC15H10Cl2O3
Molecular Weight309.15 g/mol
Exact Mass308.00
IUPAC Name4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
SMILESO=C(C1=CCC(C(=O)Cl)(C(=O)Cl)C=C1)c1ccccc1
InChIInChI=1S/C15H10Cl2O3/c16-13(19)15(14(17)20)8-6-11(7-9-15)12(18)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyODWXKOIHVZFSHT-UHFFFAOYSA-N
XLogP3.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174486763
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174368907
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68762259
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585
[4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174510517

Frequently Asked Questions

What is the IUPAC name of 4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride?
The IUPAC name of 4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride (CID 88606159) is 4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride.
What is the SMILES notation for 4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride?
The canonical SMILES for 4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride is O=C(C1=CCC(C(=O)Cl)(C(=O)Cl)C=C1)c1ccccc1.
What is the InChIKey of 4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride?
The InChIKey is ODWXKOIHVZFSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2O3/c16-13(19)15(14(17)20)8-6-11(7-9-15)12(18)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride?
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride has a molecular weight of 309.15 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride is sourced from PubChem (CID 88606159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).