(2S)-2-formylbutanenitrile

C5H7NO — CID 93296310

IUPAC(2S)-2-formylbutanenitrile
SMILESCC[C@@H](C#N)C=O
InChIInChI=1S/C5H7NO/c1-2-5(3-6)4-7/h4-5H,2H2,1H3/t5-/m0/s1
InChIKeyCWNRYVQFAMHXLM-YFKPBYRVSA-N
MW97.12 g/mol
LogP0.74
Rot. Bonds2

About (2S)-2-formylbutanenitrile

(2S)-2-formylbutanenitrile (PubChem CID 93296310) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is (2S)-2-formylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-formylbutanenitrile
PubChem CID93296310
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name(2S)-2-formylbutanenitrile
SMILESCC[C@@H](C#N)C=O
InChIInChI=1S/C5H7NO/c1-2-5(3-6)4-7/h4-5H,2H2,1H3/t5-/m0/s1
InChIKeyCWNRYVQFAMHXLM-YFKPBYRVSA-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-, (3R)-
CID 11343991
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-formylbutanenitrile?
The IUPAC name of (2S)-2-formylbutanenitrile (CID 93296310) is (2S)-2-formylbutanenitrile.
What is the SMILES notation for (2S)-2-formylbutanenitrile?
The canonical SMILES for (2S)-2-formylbutanenitrile is CC[C@@H](C#N)C=O.
What is the InChIKey of (2S)-2-formylbutanenitrile?
The InChIKey is CWNRYVQFAMHXLM-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H7NO/c1-2-5(3-6)4-7/h4-5H,2H2,1H3/t5-/m0/s1.
What are the key properties of (2S)-2-formylbutanenitrile?
(2S)-2-formylbutanenitrile 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 (2S)-2-formylbutanenitrile is sourced from PubChem (CID 93296310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).