6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride

C9H11ClO — CID 19367926

IUPAC6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride
SMILESCC1(C)C=CC=CC1C(=O)Cl
InChIInChI=1S/C9H11ClO/c1-9(2)6-4-3-5-7(9)8(10)11/h3-7H,1-2H3
InChIKeyJOVNSUBQNMZRNI-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.52
Rot. Bonds1

About 6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride

6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride (PubChem CID 19367926) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is 6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride.

Molecular Properties

Compound Name6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride
PubChem CID19367926
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride
SMILESCC1(C)C=CC=CC1C(=O)Cl
InChIInChI=1S/C9H11ClO/c1-9(2)6-4-3-5-7(9)8(10)11/h3-7H,1-2H3
InChIKeyJOVNSUBQNMZRNI-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride
CID 87240103
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 157098442
6-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylic acid
CID 69362107
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone
CID 97303738
6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide
CID 150992639
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate
CID 150388160
6-methoxy-6-methylcyclohexa-2,4-diene-1-carbohydrazide
CID 151394217
(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 154355270
1-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22292283

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride?
The IUPAC name of 6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride (CID 19367926) is 6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride.
What is the SMILES notation for 6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride?
The canonical SMILES for 6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride is CC1(C)C=CC=CC1C(=O)Cl.
What is the InChIKey of 6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride?
The InChIKey is JOVNSUBQNMZRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-9(2)6-4-3-5-7(9)8(10)11/h3-7H,1-2H3.
What are the key properties of 6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride?
6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride has a molecular weight of 170.64 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride is sourced from PubChem (CID 19367926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).