4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione

C12H7ClO3 — CID 51041913

IUPAC4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(O)C(c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C12H7ClO3/c13-8-3-1-7(2-4-8)9-5-11(15)12(16)6-10(9)14/h1-6,14H
InChIKeyUCIKTGUZLOODCW-UHFFFAOYSA-N
MW234.64 g/mol
LogP2.32
Rot. Bonds1

About 4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione

4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione (PubChem CID 51041913) has the molecular formula C12H7ClO3 and a molecular weight of 234.64 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione
PubChem CID51041913
Molecular FormulaC12H7ClO3
Molecular Weight234.64 g/mol
Exact Mass234.01
IUPAC Name4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(O)C(c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C12H7ClO3/c13-8-3-1-7(2-4-8)9-5-11(15)12(16)6-10(9)14/h1-6,14H
InChIKeyUCIKTGUZLOODCW-UHFFFAOYSA-N
XLogP2.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 44312701
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CID 45481565
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CID 3366869
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CID 5333416
CID 5333416
CID 5333427
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CID 118722291
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CID 11168792
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CID 5706297
CID 5706297
CID 441090
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CID 5494082
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CID 5539360
CID 5539360

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione (CID 51041913) is 4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione is O=C1C=C(O)C(c2ccc(Cl)cc2)=CC1=O.
What is the InChIKey of 4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is UCIKTGUZLOODCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO3/c13-8-3-1-7(2-4-8)9-5-11(15)12(16)6-10(9)14/h1-6,14H.
What are the key properties of 4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione?
4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 234.64 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 51041913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).