1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile

C13H14ClNO — CID 145234656

IUPAC1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile
SMILESCC(=O)c1cc(C)ccc1Cl.N#CC1CC1
InChIInChI=1S/C9H9ClO.C4H5N/c1-6-3-4-9(10)8(5-6)7(2)11;5-3-4-1-2-4/h3-5H,1-2H3;4H,1-2H2
InChIKeyDZQBDDOSIZIXFM-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.77
Rot. Bonds1

About 1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile

1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile (PubChem CID 145234656) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile
PubChem CID145234656
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile
SMILESCC(=O)c1cc(C)ccc1Cl.N#CC1CC1
InChIInChI=1S/C9H9ClO.C4H5N/c1-6-3-4-9(10)8(5-6)7(2)11;5-3-4-1-2-4/h3-5H,1-2H3;4H,1-2H2
InChIKeyDZQBDDOSIZIXFM-UHFFFAOYSA-N
XLogP3.77
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile?
The IUPAC name of 1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile (CID 145234656) is 1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile is CC(=O)c1cc(C)ccc1Cl.N#CC1CC1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile?
The InChIKey is DZQBDDOSIZIXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO.C4H5N/c1-6-3-4-9(10)8(5-6)7(2)11;5-3-4-1-2-4/h3-5H,1-2H3;4H,1-2H2.
What are the key properties of 1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile?
1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile has a molecular weight of 235.71 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile is sourced from PubChem (CID 145234656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).