2-(1-aminobutylidene)propanedinitrile

C7H9N3 — CID 21426764

IUPAC2-(1-aminobutylidene)propanedinitrile
SMILESCCCC(N)=C(C#N)C#N
InChIInChI=1S/C7H9N3/c1-2-3-7(10)6(4-8)5-9/h2-3,10H2,1H3
InChIKeyBVYWEGLTPRVISL-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.05
Rot. Bonds2

About 2-(1-aminobutylidene)propanedinitrile

2-(1-aminobutylidene)propanedinitrile (PubChem CID 21426764) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-(1-aminobutylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-aminobutylidene)propanedinitrile
PubChem CID21426764
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name2-(1-aminobutylidene)propanedinitrile
SMILESCCCC(N)=C(C#N)C#N
InChIInChI=1S/C7H9N3/c1-2-3-7(10)6(4-8)5-9/h2-3,10H2,1H3
InChIKeyBVYWEGLTPRVISL-UHFFFAOYSA-N
XLogP1.05
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(1-aminobutylidene)propanedinitrile?
The IUPAC name of 2-(1-aminobutylidene)propanedinitrile (CID 21426764) is 2-(1-aminobutylidene)propanedinitrile.
What is the SMILES notation for 2-(1-aminobutylidene)propanedinitrile?
The canonical SMILES for 2-(1-aminobutylidene)propanedinitrile is CCCC(N)=C(C#N)C#N.
What is the InChIKey of 2-(1-aminobutylidene)propanedinitrile?
The InChIKey is BVYWEGLTPRVISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-2-3-7(10)6(4-8)5-9/h2-3,10H2,1H3.
What are the key properties of 2-(1-aminobutylidene)propanedinitrile?
2-(1-aminobutylidene)propanedinitrile has a molecular weight of 135.17 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutylidene)propanedinitrile is sourced from PubChem (CID 21426764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).