6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride

C9H9ClO — CID 87206000

IUPAC6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
SMILESCC12CC=CC=C1C2C(=O)Cl
InChIInChI=1S/C9H9ClO/c1-9-5-3-2-4-6(9)7(9)8(10)11/h2-4,7H,5H2,1H3
InChIKeyAHGIHKOSCHTNMY-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.27
Rot. Bonds1

About 6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride

6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride (PubChem CID 87206000) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride.

Molecular Properties

Compound Name6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
PubChem CID87206000
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
SMILESCC12CC=CC=C1C2C(=O)Cl
InChIInChI=1S/C9H9ClO/c1-9-5-3-2-4-6(9)7(9)8(10)11/h2-4,7H,5H2,1H3
InChIKeyAHGIHKOSCHTNMY-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
The IUPAC name of 6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride (CID 87206000) is 6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride.
What is the SMILES notation for 6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
The canonical SMILES for 6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride is CC12CC=CC=C1C2C(=O)Cl.
What is the InChIKey of 6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
The InChIKey is AHGIHKOSCHTNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c1-9-5-3-2-4-6(9)7(9)8(10)11/h2-4,7H,5H2,1H3.
What are the key properties of 6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride has a molecular weight of 168.62 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 6-methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride is sourced from PubChem (CID 87206000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).