3-methylcyclohexene-1,2-dicarbonyl chloride

C9H10Cl2O2 — CID 142725909

IUPAC3-methylcyclohexene-1,2-dicarbonyl chloride
SMILESCC1CCCC(C(=O)Cl)=C1C(=O)Cl
InChIInChI=1S/C9H10Cl2O2/c1-5-3-2-4-6(8(10)12)7(5)9(11)13/h5H,2-4H2,1H3
InChIKeyULDGWHWAXIAXPE-UHFFFAOYSA-N
MW221.08 g/mol
LogP2.63
Rot. Bonds2

About 3-methylcyclohexene-1,2-dicarbonyl chloride

3-methylcyclohexene-1,2-dicarbonyl chloride (PubChem CID 142725909) has the molecular formula C9H10Cl2O2 and a molecular weight of 221.08 g/mol. Its IUPAC name is 3-methylcyclohexene-1,2-dicarbonyl chloride.

Molecular Properties

Compound Name3-methylcyclohexene-1,2-dicarbonyl chloride
PubChem CID142725909
Molecular FormulaC9H10Cl2O2
Molecular Weight221.08 g/mol
Exact Mass220.01
IUPAC Name3-methylcyclohexene-1,2-dicarbonyl chloride
SMILESCC1CCCC(C(=O)Cl)=C1C(=O)Cl
InChIInChI=1S/C9H10Cl2O2/c1-5-3-2-4-6(8(10)12)7(5)9(11)13/h5H,2-4H2,1H3
InChIKeyULDGWHWAXIAXPE-UHFFFAOYSA-N
XLogP2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohexene-1,2-dicarbonyl chloride?
The IUPAC name of 3-methylcyclohexene-1,2-dicarbonyl chloride (CID 142725909) is 3-methylcyclohexene-1,2-dicarbonyl chloride.
What is the SMILES notation for 3-methylcyclohexene-1,2-dicarbonyl chloride?
The canonical SMILES for 3-methylcyclohexene-1,2-dicarbonyl chloride is CC1CCCC(C(=O)Cl)=C1C(=O)Cl.
What is the InChIKey of 3-methylcyclohexene-1,2-dicarbonyl chloride?
The InChIKey is ULDGWHWAXIAXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O2/c1-5-3-2-4-6(8(10)12)7(5)9(11)13/h5H,2-4H2,1H3.
What are the key properties of 3-methylcyclohexene-1,2-dicarbonyl chloride?
3-methylcyclohexene-1,2-dicarbonyl chloride has a molecular weight of 221.08 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohexene-1,2-dicarbonyl chloride is sourced from PubChem (CID 142725909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).