(3R)-3-methyl-4-oxobutanenitrile

C5H7NO — CID 11343991

IUPAC(3R)-3-methyl-4-oxobutanenitrile
SMILESCC(C=O)CC#N
InChIInChI=1S/C5H7NO/c1-5(4-7)2-3-6/h4-5H,2H2,1H3
InChIKeyGSDBCUROWGFXAT-UHFFFAOYSA-N
MW97.12 g/mol
LogP0.74
Rot. Bonds2

About (3R)-3-methyl-4-oxobutanenitrile

(3R)-3-methyl-4-oxobutanenitrile (PubChem CID 11343991) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is (3R)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name(3R)-3-methyl-4-oxobutanenitrile
PubChem CID11343991
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name(3R)-3-methyl-4-oxobutanenitrile
SMILESCC(C=O)CC#N
InChIInChI=1S/C5H7NO/c1-5(4-7)2-3-6/h4-5H,2H2,1H3
InChIKeyGSDBCUROWGFXAT-UHFFFAOYSA-N
XLogP0.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Oxobutanenitrile
CID 77049
2,2-Dimethyl-4-oxobutanenitrile
CID 2763080
2-Formyl-4-methylpentanenitrile
CID 61647518
2-Methyl-3-oxopropanenitrile
CID 141318
3-Methyl-4-oxobutanenitrile
CID 11366954
Butanenitrile, 3-methyl-4-oxo-, (3S)-
CID 11815822
3-Formylpentanenitrile
CID 10176115
4-Methyl-5-oxopentanenitrile
CID 10313102
2-Methylsuccinaldehydonitril
CID 12794201
2-Methyl-5-oxopentanenitrile
CID 13214209
2,4-Dimethyl-5-oxopentanenitrile
CID 17885358
Formyl-succinonitrile
CID 18323753

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-oxobutanenitrile?
The IUPAC name of (3R)-3-methyl-4-oxobutanenitrile (CID 11343991) is (3R)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for (3R)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for (3R)-3-methyl-4-oxobutanenitrile is CC(C=O)CC#N.
What is the InChIKey of (3R)-3-methyl-4-oxobutanenitrile?
The InChIKey is GSDBCUROWGFXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c1-5(4-7)2-3-6/h4-5H,2H2,1H3.
What are the key properties of (3R)-3-methyl-4-oxobutanenitrile?
(3R)-3-methyl-4-oxobutanenitrile has a molecular weight of 97.12 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 11343991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).