(2S)-2,4-dimethylpentanoyl cyanide

C8H13NO — CID 177042183

IUPAC(2S)-2,4-dimethylpentanoyl cyanide
SMILESCC(C)C[C@H](C)C(=O)C#N
InChIInChI=1S/C8H13NO/c1-6(2)4-7(3)8(10)5-9/h6-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyROHUYOHEZNIFEI-ZETCQYMHSA-N
MW139.20 g/mol
LogP1.76
Rot. Bonds3

About (2S)-2,4-dimethylpentanoyl cyanide

(2S)-2,4-dimethylpentanoyl cyanide (PubChem CID 177042183) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (2S)-2,4-dimethylpentanoyl cyanide.

Molecular Properties

Compound Name(2S)-2,4-dimethylpentanoyl cyanide
PubChem CID177042183
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(2S)-2,4-dimethylpentanoyl cyanide
SMILESCC(C)C[C@H](C)C(=O)C#N
InChIInChI=1S/C8H13NO/c1-6(2)4-7(3)8(10)5-9/h6-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyROHUYOHEZNIFEI-ZETCQYMHSA-N
XLogP1.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.76
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

2-methyl-3-phenylpropanoyl cyanide
CID 130030635
actinium;(1-carboxy-3-methylbutyl)azanide
CID 20652030
2-(1-cyano-3-methylbutyl)propanedioic acid
CID 11651328
N-hydroxy-2-(iodoamino)-4-methylpentanamide
CID 88849243
(2R)-4-methyl-2-(methylamino)pentanamide
CID 89050865
CID 87823358
CID 87823358
N,4-dimethyl-2-(methylamino)pentanamide
CID 72516454
2-(hydroxyamino)-4-methylpentanamide
CID 14584858
2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108820232
2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846170
2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846237
(2S)-2,4-dimethylpentanenitrile
CID 121493485

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethylpentanoyl cyanide?
The IUPAC name of (2S)-2,4-dimethylpentanoyl cyanide (CID 177042183) is (2S)-2,4-dimethylpentanoyl cyanide.
What is the SMILES notation for (2S)-2,4-dimethylpentanoyl cyanide?
The canonical SMILES for (2S)-2,4-dimethylpentanoyl cyanide is CC(C)C[C@H](C)C(=O)C#N.
What is the InChIKey of (2S)-2,4-dimethylpentanoyl cyanide?
The InChIKey is ROHUYOHEZNIFEI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(2)4-7(3)8(10)5-9/h6-7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-2,4-dimethylpentanoyl cyanide?
(2S)-2,4-dimethylpentanoyl cyanide has a molecular weight of 139.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethylpentanoyl cyanide is sourced from PubChem (CID 177042183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).