4-methyl-3-oxopentanenitrile

C6H9NO — CID 10129921

IUPAC4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)CC#N
InChIInChI=1S/C6H9NO/c1-5(2)6(8)3-4-7/h5H,3H2,1-2H3
InChIKeyVKZGTORDNRVMIN-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.13
Rot. Bonds2

About 4-methyl-3-oxopentanenitrile

4-methyl-3-oxopentanenitrile (PubChem CID 10129921) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name4-methyl-3-oxopentanenitrile
PubChem CID10129921
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)CC#N
InChIInChI=1S/C6H9NO/c1-5(2)6(8)3-4-7/h5H,3H2,1-2H3
InChIKeyVKZGTORDNRVMIN-UHFFFAOYSA-N
XLogP1.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxopentanenitrile?
The IUPAC name of 4-methyl-3-oxopentanenitrile (CID 10129921) is 4-methyl-3-oxopentanenitrile.
What is the SMILES notation for 4-methyl-3-oxopentanenitrile?
The canonical SMILES for 4-methyl-3-oxopentanenitrile is CC(C)C(=O)CC#N.
What is the InChIKey of 4-methyl-3-oxopentanenitrile?
The InChIKey is VKZGTORDNRVMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(2)6(8)3-4-7/h5H,3H2,1-2H3.
What are the key properties of 4-methyl-3-oxopentanenitrile?
4-methyl-3-oxopentanenitrile has a molecular weight of 111.14 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 10129921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).