2-cyanopent-2-enoic acid

C6H7NO2 — CID 53421663

IUPAC2-cyanopent-2-enoic acid
SMILESCCC=C(C#N)C(=O)O
InChIInChI=1S/C6H7NO2/c1-2-3-5(4-7)6(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeyUAWUVIQLUGFRLQ-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.93
Rot. Bonds2

About 2-cyanopent-2-enoic acid

2-cyanopent-2-enoic acid (PubChem CID 53421663) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-cyanopent-2-enoic acid.

Molecular Properties

Compound Name2-cyanopent-2-enoic acid
PubChem CID53421663
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name2-cyanopent-2-enoic acid
SMILESCCC=C(C#N)C(=O)O
InChIInChI=1S/C6H7NO2/c1-2-3-5(4-7)6(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeyUAWUVIQLUGFRLQ-UHFFFAOYSA-N
XLogP0.93
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanopent-2-enoic acid?
The IUPAC name of 2-cyanopent-2-enoic acid (CID 53421663) is 2-cyanopent-2-enoic acid.
What is the SMILES notation for 2-cyanopent-2-enoic acid?
The canonical SMILES for 2-cyanopent-2-enoic acid is CCC=C(C#N)C(=O)O.
What is the InChIKey of 2-cyanopent-2-enoic acid?
The InChIKey is UAWUVIQLUGFRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-2-3-5(4-7)6(8)9/h3H,2H2,1H3,(H,8,9).
What are the key properties of 2-cyanopent-2-enoic acid?
2-cyanopent-2-enoic acid has a molecular weight of 125.13 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopent-2-enoic acid is sourced from PubChem (CID 53421663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).