5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride

C9H10Cl2O — CID 173295029

IUPAC5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESCC1C(C(=O)Cl)=CC=CC1(C)Cl
InChIInChI=1S/C9H10Cl2O/c1-6-7(8(10)12)4-3-5-9(6,2)11/h3-6H,1-2H3
InChIKeyDSZRWLMGBBIAQP-UHFFFAOYSA-N
MW205.08 g/mol
LogP2.88
Rot. Bonds1

About 5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride

5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride (PubChem CID 173295029) has the molecular formula C9H10Cl2O and a molecular weight of 205.08 g/mol. Its IUPAC name is 5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride.

Molecular Properties

Compound Name5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride
PubChem CID173295029
Molecular FormulaC9H10Cl2O
Molecular Weight205.08 g/mol
Exact Mass204.01
IUPAC Name5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESCC1C(C(=O)Cl)=CC=CC1(C)Cl
InChIInChI=1S/C9H10Cl2O/c1-6-7(8(10)12)4-3-5-9(6,2)11/h3-6H,1-2H3
InChIKeyDSZRWLMGBBIAQP-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.08
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride?
The IUPAC name of 5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride (CID 173295029) is 5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride.
What is the SMILES notation for 5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride?
The canonical SMILES for 5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride is CC1C(C(=O)Cl)=CC=CC1(C)Cl.
What is the InChIKey of 5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride?
The InChIKey is DSZRWLMGBBIAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O/c1-6-7(8(10)12)4-3-5-9(6,2)11/h3-6H,1-2H3.
What are the key properties of 5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride?
5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride has a molecular weight of 205.08 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride is sourced from PubChem (CID 173295029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).