5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid

C9H11ClO3 — CID 141006599

IUPAC5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC=C(O)C1(C)Cl
InChIInChI=1S/C9H11ClO3/c1-5-6(8(12)13)3-4-7(11)9(5,2)10/h3-5,11H,1-2H3,(H,12,13)
InChIKeyHFMXBCLVYBXFQH-UHFFFAOYSA-N
MW202.64 g/mol
LogP2.09
Rot. Bonds1

About 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid

5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 141006599) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID141006599
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC=C(O)C1(C)Cl
InChIInChI=1S/C9H11ClO3/c1-5-6(8(12)13)3-4-7(11)9(5,2)10/h3-5,11H,1-2H3,(H,12,13)
InChIKeyHFMXBCLVYBXFQH-UHFFFAOYSA-N
XLogP2.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid
CID 141006592
5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid
CID 157384160
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174332346
5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride
CID 173295029
2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 88637716
6-amino-2-methyl-1,2-dihydropyridine-3-carboxylic acid
CID 86340819
4-chloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 53427142
1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-3,7-dicarboxylic acid
CID 101162361
carbonic acid;1,1-dichloro-2-methylcyclopropane
CID 68873513
2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161217397
1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 172682763

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid (CID 141006599) is 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid is CC1C(C(=O)O)=CC=C(O)C1(C)Cl.
What is the InChIKey of 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is HFMXBCLVYBXFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-5-6(8(12)13)3-4-7(11)9(5,2)10/h3-5,11H,1-2H3,(H,12,13).
What are the key properties of 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 202.64 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 141006599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).