2-methylcyclohexane-1,1-dicarbonyl chloride

C9H12Cl2O2 — CID 87557674

IUPAC2-methylcyclohexane-1,1-dicarbonyl chloride
SMILESCC1CCCCC1(C(=O)Cl)C(=O)Cl
InChIInChI=1S/C9H12Cl2O2/c1-6-4-2-3-5-9(6,7(10)12)8(11)13/h6H,2-5H2,1H3
InChIKeyAWDDWMRAIJYDEO-UHFFFAOYSA-N
MW223.10 g/mol
LogP2.71
Rot. Bonds2

About 2-methylcyclohexane-1,1-dicarbonyl chloride

2-methylcyclohexane-1,1-dicarbonyl chloride (PubChem CID 87557674) has the molecular formula C9H12Cl2O2 and a molecular weight of 223.10 g/mol. Its IUPAC name is 2-methylcyclohexane-1,1-dicarbonyl chloride.

Molecular Properties

Compound Name2-methylcyclohexane-1,1-dicarbonyl chloride
PubChem CID87557674
Molecular FormulaC9H12Cl2O2
Molecular Weight223.10 g/mol
Exact Mass222.02
IUPAC Name2-methylcyclohexane-1,1-dicarbonyl chloride
SMILESCC1CCCCC1(C(=O)Cl)C(=O)Cl
InChIInChI=1S/C9H12Cl2O2/c1-6-4-2-3-5-9(6,7(10)12)8(11)13/h6H,2-5H2,1H3
InChIKeyAWDDWMRAIJYDEO-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylcyclohexane-1,1-dicarbonyl chloride?
The IUPAC name of 2-methylcyclohexane-1,1-dicarbonyl chloride (CID 87557674) is 2-methylcyclohexane-1,1-dicarbonyl chloride.
What is the SMILES notation for 2-methylcyclohexane-1,1-dicarbonyl chloride?
The canonical SMILES for 2-methylcyclohexane-1,1-dicarbonyl chloride is CC1CCCCC1(C(=O)Cl)C(=O)Cl.
What is the InChIKey of 2-methylcyclohexane-1,1-dicarbonyl chloride?
The InChIKey is AWDDWMRAIJYDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c1-6-4-2-3-5-9(6,7(10)12)8(11)13/h6H,2-5H2,1H3.
What are the key properties of 2-methylcyclohexane-1,1-dicarbonyl chloride?
2-methylcyclohexane-1,1-dicarbonyl chloride has a molecular weight of 223.10 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexane-1,1-dicarbonyl chloride is sourced from PubChem (CID 87557674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).