1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one

C14H17ClO — CID 20778842

IUPAC1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one
SMILESCCC(=O)C1C(c2cccc(Cl)c2)C1(C)C
InChIInChI=1S/C14H17ClO/c1-4-11(16)13-12(14(13,2)3)9-6-5-7-10(15)8-9/h5-8,12-13H,4H2,1-3H3
InChIKeyACXFRCVFUOYHMA-UHFFFAOYSA-N
MW236.74 g/mol
LogP4.06
Rot. Bonds3

About 1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one

1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one (PubChem CID 20778842) has the molecular formula C14H17ClO and a molecular weight of 236.74 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one
PubChem CID20778842
Molecular FormulaC14H17ClO
Molecular Weight236.74 g/mol
Exact Mass236.10
IUPAC Name1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one
SMILESCCC(=O)C1C(c2cccc(Cl)c2)C1(C)C
InChIInChI=1S/C14H17ClO/c1-4-11(16)13-12(14(13,2)3)9-6-5-7-10(15)8-9/h5-8,12-13H,4H2,1-3H3
InChIKeyACXFRCVFUOYHMA-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 11481517
3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide
CID 54403204
3-(3-chlorophenyl)-N-methoxy-N,2,2-trimethylcyclopropane-1-carboxamide
CID 20778915
3-(3-hydroxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 82368619
trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 178197587
N-[(2S,6R)-2,6-bis(3-chlorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155144
3-(3-chlorophenyl)-2,2,4-trimethyl-N-propylcyclobutan-1-amine
CID 81422325
N-[[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]methyl]-2-methylpropan-1-amine
CID 114229819
trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
CID 178197890
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151
trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178202509
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]ethanone
CID 39239299

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one?
The IUPAC name of 1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one (CID 20778842) is 1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one.
What is the SMILES notation for 1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one?
The canonical SMILES for 1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one is CCC(=O)C1C(c2cccc(Cl)c2)C1(C)C.
What is the InChIKey of 1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one?
The InChIKey is ACXFRCVFUOYHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO/c1-4-11(16)13-12(14(13,2)3)9-6-5-7-10(15)8-9/h5-8,12-13H,4H2,1-3H3.
What are the key properties of 1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one?
1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one has a molecular weight of 236.74 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one is sourced from PubChem (CID 20778842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).