3-aminopent-2-enenitrile

C5H8N2 — CID 71409757

IUPAC3-aminopent-2-enenitrile
SMILESCCC(N)=CC#N
InChIInChI=1S/C5H8N2/c1-2-5(7)3-4-6/h3H,2,7H2,1H3
InChIKeyTVOQXZXCTSAZQF-UHFFFAOYSA-N
MW96.13 g/mol
LogP0.76
Rot. Bonds1

About 3-aminopent-2-enenitrile

3-aminopent-2-enenitrile (PubChem CID 71409757) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 3-aminopent-2-enenitrile.

Molecular Properties

Compound Name3-aminopent-2-enenitrile
PubChem CID71409757
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name3-aminopent-2-enenitrile
SMILESCCC(N)=CC#N
InChIInChI=1S/C5H8N2/c1-2-5(7)3-4-6/h3H,2,7H2,1H3
InChIKeyTVOQXZXCTSAZQF-UHFFFAOYSA-N
XLogP0.76
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopent-2-enenitrile?
The IUPAC name of 3-aminopent-2-enenitrile (CID 71409757) is 3-aminopent-2-enenitrile.
What is the SMILES notation for 3-aminopent-2-enenitrile?
The canonical SMILES for 3-aminopent-2-enenitrile is CCC(N)=CC#N.
What is the InChIKey of 3-aminopent-2-enenitrile?
The InChIKey is TVOQXZXCTSAZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2/c1-2-5(7)3-4-6/h3H,2,7H2,1H3.
What are the key properties of 3-aminopent-2-enenitrile?
3-aminopent-2-enenitrile has a molecular weight of 96.13 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopent-2-enenitrile is sourced from PubChem (CID 71409757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).