5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid

C9H10Cl2O4 — CID 151640389

IUPAC5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1(Cl)C=CC=C(C(=O)O)C1(Cl)OC
InChIInChI=1S/C9H10Cl2O4/c1-14-8(10)5-3-4-6(7(12)13)9(8,11)15-2/h3-5H,1-2H3,(H,12,13)
InChIKeyQSJZLTMJRYUUSH-UHFFFAOYSA-N
MW253.08 g/mol
LogP1.73
Rot. Bonds3

About 5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid

5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 151640389) has the molecular formula C9H10Cl2O4 and a molecular weight of 253.08 g/mol. Its IUPAC name is 5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID151640389
Molecular FormulaC9H10Cl2O4
Molecular Weight253.08 g/mol
Exact Mass252.00
IUPAC Name5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1(Cl)C=CC=C(C(=O)O)C1(Cl)OC
InChIInChI=1S/C9H10Cl2O4/c1-14-8(10)5-3-4-6(7(12)13)9(8,11)15-2/h3-5H,1-2H3,(H,12,13)
InChIKeyQSJZLTMJRYUUSH-UHFFFAOYSA-N
XLogP1.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride
CID 143307549
6-ethenyl-2,6-dimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 146295493
2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158246523
2,6-dichloro-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 67807692
cyclohexa-2,4-diene-1,1,2-tricarboxylic acid
CID 154263741
5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile
CID 170986993
2-ethyl-2-iodo-1H-pyridine-3-carboxylic acid
CID 67719190
2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174869772
(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone
CID 163213259
5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 19605004
(5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate
CID 87842641
1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 141483693

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid (CID 151640389) is 5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid is COC1(Cl)C=CC=C(C(=O)O)C1(Cl)OC.
What is the InChIKey of 5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is QSJZLTMJRYUUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O4/c1-14-8(10)5-3-4-6(7(12)13)9(8,11)15-2/h3-5H,1-2H3,(H,12,13).
What are the key properties of 5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 253.08 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 151640389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).