1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone

C10H11ClO — CID 143263385

IUPAC1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone
SMILESCC(=O)C1=CC(Cl)=CC(C)=CC1
InChIInChI=1S/C10H11ClO/c1-7-3-4-9(8(2)12)6-10(11)5-7/h3,5-6H,4H2,1-2H3
InChIKeyQEJNTTGARCWIAI-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.97
Rot. Bonds1

About 1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone

1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone (PubChem CID 143263385) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is 1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone
PubChem CID143263385
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone
SMILESCC(=O)C1=CC(Cl)=CC(C)=CC1
InChIInChI=1S/C10H11ClO/c1-7-3-4-9(8(2)12)6-10(11)5-7/h3,5-6H,4H2,1-2H3
InChIKeyQEJNTTGARCWIAI-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone
CID 158914895
5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid
CID 143586482
1,3-dimethylcyclopenta-1,3-diene;zirconium
CID 73422733
1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone
CID 142835572
methyl 3-methylcyclohexa-1,3-diene-1-carboxylate
CID 12533909
1-[3-(3-methylcyclopenta-1,3-dien-1-yl)naphthalen-2-yl]ethanone
CID 23015879
1-iodo-3-methylcyclopenta-1,3-diene
CID 145094237
1-tert-butyl-3-methylcyclopenta-1,3-diene;zirconium(2+);dichloride
CID 159649254
1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone
CID 11378812
1-(4-methylcyclopenten-1-yl)ethanone
CID 67159901
3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde
CID 144708324
ethane;2,5,7-trimethylcyclohepta-1,4,6-trien-1-ol
CID 143259643

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone?
The IUPAC name of 1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone (CID 143263385) is 1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone?
The canonical SMILES for 1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone is CC(=O)C1=CC(Cl)=CC(C)=CC1.
What is the InChIKey of 1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone?
The InChIKey is QEJNTTGARCWIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO/c1-7-3-4-9(8(2)12)6-10(11)5-7/h3,5-6H,4H2,1-2H3.
What are the key properties of 1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone?
1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone has a molecular weight of 182.65 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone is sourced from PubChem (CID 143263385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).