3-amino-2-ethylpent-2-enenitrile

C7H12N2 — CID 74042263

IUPAC3-amino-2-ethylpent-2-enenitrile
SMILESCCC(N)=C(C#N)CC
InChIInChI=1S/C7H12N2/c1-3-6(5-8)7(9)4-2/h3-4,9H2,1-2H3
InChIKeyYLERHAJRSJHJAC-UHFFFAOYSA-N
MW124.19 g/mol
LogP1.54
Rot. Bonds2

About 3-amino-2-ethylpent-2-enenitrile

3-amino-2-ethylpent-2-enenitrile (PubChem CID 74042263) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 3-amino-2-ethylpent-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-ethylpent-2-enenitrile
PubChem CID74042263
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name3-amino-2-ethylpent-2-enenitrile
SMILESCCC(N)=C(C#N)CC
InChIInChI=1S/C7H12N2/c1-3-6(5-8)7(9)4-2/h3-4,9H2,1-2H3
InChIKeyYLERHAJRSJHJAC-UHFFFAOYSA-N
XLogP1.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.54
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-amino-2-ethylpent-2-enenitrile?
The IUPAC name of 3-amino-2-ethylpent-2-enenitrile (CID 74042263) is 3-amino-2-ethylpent-2-enenitrile.
What is the SMILES notation for 3-amino-2-ethylpent-2-enenitrile?
The canonical SMILES for 3-amino-2-ethylpent-2-enenitrile is CCC(N)=C(C#N)CC.
What is the InChIKey of 3-amino-2-ethylpent-2-enenitrile?
The InChIKey is YLERHAJRSJHJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-3-6(5-8)7(9)4-2/h3-4,9H2,1-2H3.
What are the key properties of 3-amino-2-ethylpent-2-enenitrile?
3-amino-2-ethylpent-2-enenitrile has a molecular weight of 124.19 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethylpent-2-enenitrile is sourced from PubChem (CID 74042263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).