2,5-dimethylcyclohex-3-ene-1-carbonyl chloride

C9H13ClO — CID 54102044

IUPAC2,5-dimethylcyclohex-3-ene-1-carbonyl chloride
SMILESCC1C=CC(C)C(C(=O)Cl)C1
InChIInChI=1S/C9H13ClO/c1-6-3-4-7(2)8(5-6)9(10)11/h3-4,6-8H,5H2,1-2H3
InChIKeyNBECDWMLNNRDHH-UHFFFAOYSA-N
MW172.65 g/mol
LogP2.60
Rot. Bonds1

About 2,5-dimethylcyclohex-3-ene-1-carbonyl chloride

2,5-dimethylcyclohex-3-ene-1-carbonyl chloride (PubChem CID 54102044) has the molecular formula C9H13ClO and a molecular weight of 172.65 g/mol. Its IUPAC name is 2,5-dimethylcyclohex-3-ene-1-carbonyl chloride.

Molecular Properties

Compound Name2,5-dimethylcyclohex-3-ene-1-carbonyl chloride
PubChem CID54102044
Molecular FormulaC9H13ClO
Molecular Weight172.65 g/mol
Exact Mass172.07
IUPAC Name2,5-dimethylcyclohex-3-ene-1-carbonyl chloride
SMILESCC1C=CC(C)C(C(=O)Cl)C1
InChIInChI=1S/C9H13ClO/c1-6-3-4-7(2)8(5-6)9(10)11/h3-4,6-8H,5H2,1-2H3
InChIKeyNBECDWMLNNRDHH-UHFFFAOYSA-N
XLogP2.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.65
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylcyclohex-3-ene-1-carbonyl chloride
CID 45081350
dimethyl 6-methylcyclohex-4-ene-1,3-dicarboxylate
CID 58517083
(6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl)carbamic acid
CID 19958313
[(1R,4S)-4-methylcyclopent-2-en-1-yl] acetate
CID 1277673
1-(4-methylcyclopent-2-en-1-yl)propan-1-one
CID 59444303
methyl (4R)-4-methylcyclopent-2-ene-1-carboxylate
CID 134358359
2-(3-aminoprop-2-ynyl)-5-methylcyclohex-3-ene-1-carboxylic acid
CID 166657083
(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride
CID 89393215
actinium;4-methylcyclopent-2-en-1-ol
CID 20708728
trans-(1R,2R)-cyclohexane-1,2-dicarbonyl chloride
CID 12501622
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
3-methylcyclohexane-1,2-dicarbonyl chloride
CID 142725908

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylcyclohex-3-ene-1-carbonyl chloride?
The IUPAC name of 2,5-dimethylcyclohex-3-ene-1-carbonyl chloride (CID 54102044) is 2,5-dimethylcyclohex-3-ene-1-carbonyl chloride.
What is the SMILES notation for 2,5-dimethylcyclohex-3-ene-1-carbonyl chloride?
The canonical SMILES for 2,5-dimethylcyclohex-3-ene-1-carbonyl chloride is CC1C=CC(C)C(C(=O)Cl)C1.
What is the InChIKey of 2,5-dimethylcyclohex-3-ene-1-carbonyl chloride?
The InChIKey is NBECDWMLNNRDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO/c1-6-3-4-7(2)8(5-6)9(10)11/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 2,5-dimethylcyclohex-3-ene-1-carbonyl chloride?
2,5-dimethylcyclohex-3-ene-1-carbonyl chloride has a molecular weight of 172.65 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylcyclohex-3-ene-1-carbonyl chloride is sourced from PubChem (CID 54102044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).