2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid

C8H9ClO4 — CID 70479296

IUPAC2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(O)C=CC(C(=O)O)=C(Cl)C1
InChIInChI=1S/C8H9ClO4/c1-13-8(12)3-2-5(7(10)11)6(9)4-8/h2-3,12H,4H2,1H3,(H,10,11)
InChIKeyJOYNMNNESXMEKN-UHFFFAOYSA-N
MW204.61 g/mol
LogP0.86
Rot. Bonds2

About 2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid

2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 70479296) has the molecular formula C8H9ClO4 and a molecular weight of 204.61 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID70479296
Molecular FormulaC8H9ClO4
Molecular Weight204.61 g/mol
Exact Mass204.02
IUPAC Name2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(O)C=CC(C(=O)O)=C(Cl)C1
InChIInChI=1S/C8H9ClO4/c1-13-8(12)3-2-5(7(10)11)6(9)4-8/h2-3,12H,4H2,1H3,(H,10,11)
InChIKeyJOYNMNNESXMEKN-UHFFFAOYSA-N
XLogP0.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid (CID 70479296) is 2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid is COC1(O)C=CC(C(=O)O)=C(Cl)C1.
What is the InChIKey of 2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is JOYNMNNESXMEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4/c1-13-8(12)3-2-5(7(10)11)6(9)4-8/h2-3,12H,4H2,1H3,(H,10,11).
What are the key properties of 2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 204.61 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 70479296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).