2-cyano-4-methylpent-3-enoic acid

C7H9NO2 — CID 55302890

IUPAC2-cyano-4-methylpent-3-enoic acid
SMILESCC(C)=CC(C#N)C(=O)O
InChIInChI=1S/C7H9NO2/c1-5(2)3-6(4-8)7(9)10/h3,6H,1-2H3,(H,9,10)
InChIKeyCZYNJHHVFHSEPD-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.18
Rot. Bonds2

About 2-cyano-4-methylpent-3-enoic acid

2-cyano-4-methylpent-3-enoic acid (PubChem CID 55302890) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-cyano-4-methylpent-3-enoic acid.

Molecular Properties

Compound Name2-cyano-4-methylpent-3-enoic acid
PubChem CID55302890
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-cyano-4-methylpent-3-enoic acid
SMILESCC(C)=CC(C#N)C(=O)O
InChIInChI=1S/C7H9NO2/c1-5(2)3-6(4-8)7(9)10/h3,6H,1-2H3,(H,9,10)
InChIKeyCZYNJHHVFHSEPD-UHFFFAOYSA-N
XLogP1.18
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyanobut-3-enoic acid
CID 22446665
2,4-dimethylpent-3-enoic acid;hydrochloride
CID 175476530
2-acetyl-3-oxobutanoic acid;hydrate
CID 162326533
3-(2-adamantylidene)-2-cyanopropanoic acid
CID 21236426
acetic acid;pentakis(acetonitrile)
CID 173433569
2-cyano-2-(ethylamino)acetic acid
CID 54558762
2-cyano-3-(methylamino)propanoic acid
CID 83694217
(2S)-2-cyano-2-methoxyacetic acid
CID 170443452
2-cyano-2-(methylamino)acetic acid
CID 154288387
(Z)-4-cyano-2-methylpent-2-enamide
CID 141223606
(2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid
CID 11052073
cyanamide;2-methylpropanoic acid
CID 172748410

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-methylpent-3-enoic acid?
The IUPAC name of 2-cyano-4-methylpent-3-enoic acid (CID 55302890) is 2-cyano-4-methylpent-3-enoic acid.
What is the SMILES notation for 2-cyano-4-methylpent-3-enoic acid?
The canonical SMILES for 2-cyano-4-methylpent-3-enoic acid is CC(C)=CC(C#N)C(=O)O.
What is the InChIKey of 2-cyano-4-methylpent-3-enoic acid?
The InChIKey is CZYNJHHVFHSEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-5(2)3-6(4-8)7(9)10/h3,6H,1-2H3,(H,9,10).
What are the key properties of 2-cyano-4-methylpent-3-enoic acid?
2-cyano-4-methylpent-3-enoic acid has a molecular weight of 139.15 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-methylpent-3-enoic acid is sourced from PubChem (CID 55302890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).