2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile

C11H10ClNO — CID 130780171

IUPAC2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile
SMILESCC(=O)C(Cl)c1ccc(C)cc1C#N
InChIInChI=1S/C11H10ClNO/c1-7-3-4-10(9(5-7)6-13)11(12)8(2)14/h3-5,11H,1-2H3
InChIKeyNSHNXHSTDVIFAE-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.74
Rot. Bonds2

About 2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile

2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile (PubChem CID 130780171) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile
PubChem CID130780171
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile
SMILESCC(=O)C(Cl)c1ccc(C)cc1C#N
InChIInChI=1S/C11H10ClNO/c1-7-3-4-10(9(5-7)6-13)11(12)8(2)14/h3-5,11H,1-2H3
InChIKeyNSHNXHSTDVIFAE-UHFFFAOYSA-N
XLogP2.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile?
The IUPAC name of 2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile (CID 130780171) is 2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile?
The canonical SMILES for 2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile is CC(=O)C(Cl)c1ccc(C)cc1C#N.
What is the InChIKey of 2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile?
The InChIKey is NSHNXHSTDVIFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c1-7-3-4-10(9(5-7)6-13)11(12)8(2)14/h3-5,11H,1-2H3.
What are the key properties of 2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile?
2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile has a molecular weight of 207.66 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile is sourced from PubChem (CID 130780171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).