1-methylcyclohexa-2,5-diene-1-carbonyl chloride

C8H9ClO — CID 11332598

IUPAC1-methylcyclohexa-2,5-diene-1-carbonyl chloride
SMILESCC1(C(=O)Cl)C=CCC=C1
InChIInChI=1S/C8H9ClO/c1-8(7(9)10)5-3-2-4-6-8/h3-6H,2H2,1H3
InChIKeyIFURTPINWQYMPC-UHFFFAOYSA-N
MW156.61 g/mol
LogP2.27
Rot. Bonds1

About 1-methylcyclohexa-2,5-diene-1-carbonyl chloride

1-methylcyclohexa-2,5-diene-1-carbonyl chloride (PubChem CID 11332598) has the molecular formula C8H9ClO and a molecular weight of 156.61 g/mol. Its IUPAC name is 1-methylcyclohexa-2,5-diene-1-carbonyl chloride.

Molecular Properties

Compound Name1-methylcyclohexa-2,5-diene-1-carbonyl chloride
PubChem CID11332598
Molecular FormulaC8H9ClO
Molecular Weight156.61 g/mol
Exact Mass156.03
IUPAC Name1-methylcyclohexa-2,5-diene-1-carbonyl chloride
SMILESCC1(C(=O)Cl)C=CCC=C1
InChIInChI=1S/C8H9ClO/c1-8(7(9)10)5-3-2-4-6-8/h3-6H,2H2,1H3
InChIKeyIFURTPINWQYMPC-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.61
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-2,5-diene-1-carbonyl chloride?
The IUPAC name of 1-methylcyclohexa-2,5-diene-1-carbonyl chloride (CID 11332598) is 1-methylcyclohexa-2,5-diene-1-carbonyl chloride.
What is the SMILES notation for 1-methylcyclohexa-2,5-diene-1-carbonyl chloride?
The canonical SMILES for 1-methylcyclohexa-2,5-diene-1-carbonyl chloride is CC1(C(=O)Cl)C=CCC=C1.
What is the InChIKey of 1-methylcyclohexa-2,5-diene-1-carbonyl chloride?
The InChIKey is IFURTPINWQYMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO/c1-8(7(9)10)5-3-2-4-6-8/h3-6H,2H2,1H3.
What are the key properties of 1-methylcyclohexa-2,5-diene-1-carbonyl chloride?
1-methylcyclohexa-2,5-diene-1-carbonyl chloride has a molecular weight of 156.61 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-2,5-diene-1-carbonyl chloride is sourced from PubChem (CID 11332598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).