3-methylbutanoyl cyanide

C6H9NO — CID 534471

IUPAC3-methylbutanoyl cyanide
SMILESCC(C)CC(=O)C#N
InChIInChI=1S/C6H9NO/c1-5(2)3-6(8)4-7/h5H,3H2,1-2H3
InChIKeyUYCTVHPXUZNWSQ-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.13
Rot. Bonds2

About 3-methylbutanoyl cyanide

3-methylbutanoyl cyanide (PubChem CID 534471) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-methylbutanoyl cyanide.

Molecular Properties

Compound Name3-methylbutanoyl cyanide
PubChem CID534471
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-methylbutanoyl cyanide
SMILESCC(C)CC(=O)C#N
InChIInChI=1S/C6H9NO/c1-5(2)3-6(8)4-7/h5H,3H2,1-2H3
InChIKeyUYCTVHPXUZNWSQ-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

Computed Properties (RDKit)

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

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Related Compounds

Pentanenitrile, 4,4-dimethyl-3-oxo-
CID 108871
2-Methyl-3-oxobutanenitrile
CID 536905
4-Methyl-3-oxopentanenitrile
CID 10129921
2,2-Dimethyl-4-oxopentanenitrile
CID 12647059
5,5-Dimethyl-4-oxohexanenitrile
CID 13301943
2-Ethyl-3-oxobutanenitrile
CID 14434846
2-(2-Methylpropanoyl)propanedinitrile
CID 54004136
5-Methyl-3-oxohexanenitrile
CID 3032223
alpha-Methyl-beta-oxocyclopropanepropanenitrile
CID 18546934
4-Methyl-3-oxohexanenitrile
CID 18978024
4-Ethyl-3-oxohexanenitrile
CID 23505748
5,5-Dimethyl-3-oxohexanenitrile
CID 28905612

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoyl cyanide?
The IUPAC name of 3-methylbutanoyl cyanide (CID 534471) is 3-methylbutanoyl cyanide.
What is the SMILES notation for 3-methylbutanoyl cyanide?
The canonical SMILES for 3-methylbutanoyl cyanide is CC(C)CC(=O)C#N.
What is the InChIKey of 3-methylbutanoyl cyanide?
The InChIKey is UYCTVHPXUZNWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(2)3-6(8)4-7/h5H,3H2,1-2H3.
What are the key properties of 3-methylbutanoyl cyanide?
3-methylbutanoyl cyanide 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 3-methylbutanoyl cyanide is sourced from PubChem (CID 534471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).