6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid

C14H11ClO4 — CID 126737103

IUPAC6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CC(c2ccccc2)=CC1Cl
InChIInChI=1S/C14H11ClO4/c15-11-8-10(9-4-2-1-3-5-9)6-7-14(11,12(16)17)13(18)19/h1-8,11H,(H,16,17)(H,18,19)
InChIKeyBYOVBZXQXQOSTA-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.40
Rot. Bonds3

About 6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid

6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid (PubChem CID 126737103) has the molecular formula C14H11ClO4 and a molecular weight of 278.69 g/mol. Its IUPAC name is 6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
PubChem CID126737103
Molecular FormulaC14H11ClO4
Molecular Weight278.69 g/mol
Exact Mass278.03
IUPAC Name6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CC(c2ccccc2)=CC1Cl
InChIInChI=1S/C14H11ClO4/c15-11-8-10(9-4-2-1-3-5-9)6-7-14(11,12(16)17)13(18)19/h1-8,11H,(H,16,17)(H,18,19)
InChIKeyBYOVBZXQXQOSTA-UHFFFAOYSA-N
XLogP2.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991470
2-(6-chloro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 174698946
1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 175370493
6-fluoro-6-hydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 154825090
5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid
CID 174218490
6-hydroxy-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 174490468
6-hydroxy-3-phenyl-6-(pyridin-2-ylsulfamoyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 175508520
6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol
CID 88638911
6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol
CID 142666137
1,2,6-trichloro-4-phenylcyclohexa-2,4-dien-1-ol
CID 57350002
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The IUPAC name of 6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid (CID 126737103) is 6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The canonical SMILES for 6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)C=CC(c2ccccc2)=CC1Cl.
What is the InChIKey of 6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The InChIKey is BYOVBZXQXQOSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4/c15-11-8-10(9-4-2-1-3-5-9)6-7-14(11,12(16)17)13(18)19/h1-8,11H,(H,16,17)(H,18,19).
What are the key properties of 6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid has a molecular weight of 278.69 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 126737103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).