3-methylcyclohexane-1,2-dicarbonyl chloride

C9H12Cl2O2 — CID 142725908

IUPAC3-methylcyclohexane-1,2-dicarbonyl chloride
SMILESCC1CCCC(C(=O)Cl)C1C(=O)Cl
InChIInChI=1S/C9H12Cl2O2/c1-5-3-2-4-6(8(10)12)7(5)9(11)13/h5-7H,2-4H2,1H3
InChIKeyTVENNXWMGVJQMG-UHFFFAOYSA-N
MW223.10 g/mol
LogP2.57
Rot. Bonds2

About 3-methylcyclohexane-1,2-dicarbonyl chloride

3-methylcyclohexane-1,2-dicarbonyl chloride (PubChem CID 142725908) has the molecular formula C9H12Cl2O2 and a molecular weight of 223.10 g/mol. Its IUPAC name is 3-methylcyclohexane-1,2-dicarbonyl chloride.

Molecular Properties

Compound Name3-methylcyclohexane-1,2-dicarbonyl chloride
PubChem CID142725908
Molecular FormulaC9H12Cl2O2
Molecular Weight223.10 g/mol
Exact Mass222.02
IUPAC Name3-methylcyclohexane-1,2-dicarbonyl chloride
SMILESCC1CCCC(C(=O)Cl)C1C(=O)Cl
InChIInChI=1S/C9H12Cl2O2/c1-5-3-2-4-6(8(10)12)7(5)9(11)13/h5-7H,2-4H2,1H3
InChIKeyTVENNXWMGVJQMG-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-cyclohexane-1,2-dicarbonyl chloride
CID 12501622
(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid
CID 10774396
cis-(1R,2S)-2-methylcyclopentane-1-carboxamide
CID 55289072
(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride
CID 89393215
cis-(1R,2S)-2-methoxycyclopentane-1-carbonyl chloride
CID 14711766
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
(1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride
CID 98072137
1-(2-methylcyclopentyl)propan-1-one
CID 12930148
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967
2-methylcyclooctane-1-carboxylic acid
CID 21039885
cis-(1S,2R)-2-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 143706762

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohexane-1,2-dicarbonyl chloride?
The IUPAC name of 3-methylcyclohexane-1,2-dicarbonyl chloride (CID 142725908) is 3-methylcyclohexane-1,2-dicarbonyl chloride.
What is the SMILES notation for 3-methylcyclohexane-1,2-dicarbonyl chloride?
The canonical SMILES for 3-methylcyclohexane-1,2-dicarbonyl chloride is CC1CCCC(C(=O)Cl)C1C(=O)Cl.
What is the InChIKey of 3-methylcyclohexane-1,2-dicarbonyl chloride?
The InChIKey is TVENNXWMGVJQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c1-5-3-2-4-6(8(10)12)7(5)9(11)13/h5-7H,2-4H2,1H3.
What are the key properties of 3-methylcyclohexane-1,2-dicarbonyl chloride?
3-methylcyclohexane-1,2-dicarbonyl chloride has a molecular weight of 223.10 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohexane-1,2-dicarbonyl chloride is sourced from PubChem (CID 142725908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).