3-(4-methylphenyl)-3-oxopropanenitrile

C10H9NO — CID 522513

IUPAC3-(4-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3
InChIKeyAIECDYDQPCANJK-UHFFFAOYSA-N
MW159.19 g/mol
LogP2.09
Rot. Bonds2

About 3-(4-methylphenyl)-3-oxopropanenitrile

3-(4-methylphenyl)-3-oxopropanenitrile (PubChem CID 522513) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-oxopropanenitrile
PubChem CID522513
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name3-(4-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3
InChIKeyAIECDYDQPCANJK-UHFFFAOYSA-N
XLogP2.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-methylphenyl)-3-oxopropanenitrile (CID 522513) is 3-(4-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-methylphenyl)-3-oxopropanenitrile is Cc1ccc(C(=O)CC#N)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-oxopropanenitrile?
The InChIKey is AIECDYDQPCANJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3.
What are the key properties of 3-(4-methylphenyl)-3-oxopropanenitrile?
3-(4-methylphenyl)-3-oxopropanenitrile has a molecular weight of 159.19 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 522513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).