1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid

C12H13ClO4 — CID 117394993

IUPAC1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)c(O)c2O)CCCC1
InChIInChI=1S/C12H13ClO4/c13-8-4-3-7(9(14)10(8)15)12(11(16)17)5-1-2-6-12/h3-4,14-15H,1-2,5-6H2,(H,16,17)
InChIKeyLVIMQDMGQWASBI-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.65
Rot. Bonds2

About 1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid

1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117394993) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
PubChem CID117394993
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)c(O)c2O)CCCC1
InChIInChI=1S/C12H13ClO4/c13-8-4-3-7(9(14)10(8)15)12(11(16)17)5-1-2-6-12/h3-4,14-15H,1-2,5-6H2,(H,16,17)
InChIKeyLVIMQDMGQWASBI-UHFFFAOYSA-N
XLogP2.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394988
1-(2-chloro-3-hydroxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117425482
1-(2-chloro-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117349897
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172
1-(2,4-dihydroxy-3-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344788
1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117434480
1-(4-chloro-3-pyridinyl)cyclopentane-1-carboxylic acid
CID 115009157
1-(2-chloro-3-hydroxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 117325926
1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)cyclohexane-1-carboxylic acid
CID 117438542
1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
CID 106702484
1-(4-hydroxy-1-benzothiophen-5-yl)cyclopentane-1-carboxylic acid
CID 117410446

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid (CID 117394993) is 1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid is O=C(O)C1(c2ccc(Cl)c(O)c2O)CCCC1.
What is the InChIKey of 1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is LVIMQDMGQWASBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c13-8-4-3-7(9(14)10(8)15)12(11(16)17)5-1-2-6-12/h3-4,14-15H,1-2,5-6H2,(H,16,17).
What are the key properties of 1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid?
1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 256.68 g/mol, XLogP of 2.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117394993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).