2-(1-cyanoethyl)pent-3-ynoic acid

C8H9NO2 — CID 88551237

IUPAC2-(1-cyanoethyl)pent-3-ynoic acid
SMILESCC#CC(C(=O)O)C(C)C#N
InChIInChI=1S/C8H9NO2/c1-3-4-7(8(10)11)6(2)5-9/h6-7H,1-2H3,(H,10,11)
InChIKeySYORCQKPGQTBFQ-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.87
Rot. Bonds2

About 2-(1-cyanoethyl)pent-3-ynoic acid

2-(1-cyanoethyl)pent-3-ynoic acid (PubChem CID 88551237) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-(1-cyanoethyl)pent-3-ynoic acid.

Molecular Properties

Compound Name2-(1-cyanoethyl)pent-3-ynoic acid
PubChem CID88551237
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-(1-cyanoethyl)pent-3-ynoic acid
SMILESCC#CC(C(=O)O)C(C)C#N
InChIInChI=1S/C8H9NO2/c1-3-4-7(8(10)11)6(2)5-9/h6-7H,1-2H3,(H,10,11)
InChIKeySYORCQKPGQTBFQ-UHFFFAOYSA-N
XLogP0.87
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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azane;2-methylpropanoic acid;hydrate
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2-cyanopropanoic acid;methyl 2-cyanoacetate
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2,3-dicyano-4-ethoxy-4-oxobutanoic acid
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2-cyanopropanoic acid;furan
CID 174604487
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
acetic acid;pentakis(acetonitrile)
CID 173433569
2-hydroxypropanoic acid;tetrahydrate
CID 141343914
2-propan-2-ylbut-3-ynoic acid
CID 55303270

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanoethyl)pent-3-ynoic acid?
The IUPAC name of 2-(1-cyanoethyl)pent-3-ynoic acid (CID 88551237) is 2-(1-cyanoethyl)pent-3-ynoic acid.
What is the SMILES notation for 2-(1-cyanoethyl)pent-3-ynoic acid?
The canonical SMILES for 2-(1-cyanoethyl)pent-3-ynoic acid is CC#CC(C(=O)O)C(C)C#N.
What is the InChIKey of 2-(1-cyanoethyl)pent-3-ynoic acid?
The InChIKey is SYORCQKPGQTBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-3-4-7(8(10)11)6(2)5-9/h6-7H,1-2H3,(H,10,11).
What are the key properties of 2-(1-cyanoethyl)pent-3-ynoic acid?
2-(1-cyanoethyl)pent-3-ynoic acid has a molecular weight of 151.16 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanoethyl)pent-3-ynoic acid is sourced from PubChem (CID 88551237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).