1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid

C13H12O4 — CID 174759391

IUPAC1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(O)CC(O)=CC=C1c1ccccc1
InChIInChI=1S/C13H12O4/c14-10-6-7-11(9-4-2-1-3-5-9)13(17,8-10)12(15)16/h1-7,14,17H,8H2,(H,15,16)
InChIKeyBNSLVSDMUOLUIE-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.73
Rot. Bonds2

About 1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid

1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174759391) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174759391
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(O)CC(O)=CC=C1c1ccccc1
InChIInChI=1S/C13H12O4/c14-10-6-7-11(9-4-2-1-3-5-9)13(17,8-10)12(15)16/h1-7,14,17H,8H2,(H,15,16)
InChIKeyBNSLVSDMUOLUIE-UHFFFAOYSA-N
XLogP1.73
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride
CID 174448664
1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid
CID 12635516
3-hydroxy-2H-1-benzothiophene-3-carboxylic acid
CID 82399650
(1R)-1-amino-2-phenylcycloprop-2-ene-1-carboxylic acid
CID 11615264
(1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 18380076
bis(1,1'-biphenyl);carbonate
CID 23514328
5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid
CID 175268381
4-hydroxy-4-methyl-3-phenylcyclopent-2-en-1-one
CID 143515003
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 44720486
2-phenyl-1-prop-1-en-2-ylcyclohexa-2,4-dien-1-ol
CID 175574219
benzene;tris(1,1'-biphenyl)
CID 162155747
acetic acid;1,1'-biphenyl;zinc
CID 70522083

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 174759391) is 1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(O)CC(O)=CC=C1c1ccccc1.
What is the InChIKey of 1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BNSLVSDMUOLUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c14-10-6-7-11(9-4-2-1-3-5-9)13(17,8-10)12(15)16/h1-7,14,17H,8H2,(H,15,16).
What are the key properties of 1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174759391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).