2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid

C8H8Cl2O3 — CID 67807692

IUPAC2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(C(=O)O)C(Cl)=CC=CC1Cl
InChIInChI=1S/C8H8Cl2O3/c1-13-8(7(11)12)5(9)3-2-4-6(8)10/h2-5H,1H3,(H,11,12)
InChIKeyNXXCACSSVIEAKM-UHFFFAOYSA-N
MW223.06 g/mol
LogP1.76
Rot. Bonds2

About 2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid

2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67807692) has the molecular formula C8H8Cl2O3 and a molecular weight of 223.06 g/mol. Its IUPAC name is 2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67807692
Molecular FormulaC8H8Cl2O3
Molecular Weight223.06 g/mol
Exact Mass221.99
IUPAC Name2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(C(=O)O)C(Cl)=CC=CC1Cl
InChIInChI=1S/C8H8Cl2O3/c1-13-8(7(11)12)5(9)3-2-4-6(8)10/h2-5H,1H3,(H,11,12)
InChIKeyNXXCACSSVIEAKM-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.06
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid (CID 67807692) is 2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid is COC1(C(=O)O)C(Cl)=CC=CC1Cl.
What is the InChIKey of 2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NXXCACSSVIEAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O3/c1-13-8(7(11)12)5(9)3-2-4-6(8)10/h2-5H,1H3,(H,11,12).
What are the key properties of 2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid?
2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 223.06 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67807692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).