3-imino-2-methylbutanenitrile

C5H8N2 — CID 54304607

IUPAC3-imino-2-methylbutanenitrile
SMILES[H]/N=C(\C)C(C)C#N
InChIInChI=1S/C5H8N2/c1-4(3-6)5(2)7/h4,7H,1-2H3/b7-5+
InChIKeySGQAKQSDWWYUQB-FNORWQNLSA-N
MW96.13 g/mol
LogP1.19
Rot. Bonds1

About 3-imino-2-methylbutanenitrile

3-imino-2-methylbutanenitrile (PubChem CID 54304607) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 3-imino-2-methylbutanenitrile.

Molecular Properties

Compound Name3-imino-2-methylbutanenitrile
PubChem CID54304607
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name3-imino-2-methylbutanenitrile
SMILES[H]/N=C(\C)C(C)C#N
InChIInChI=1S/C5H8N2/c1-4(3-6)5(2)7/h4,7H,1-2H3/b7-5+
InChIKeySGQAKQSDWWYUQB-FNORWQNLSA-N
XLogP1.19
TPSA47.64 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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-2-methylbutanenitrile?
The IUPAC name of 3-imino-2-methylbutanenitrile (CID 54304607) is 3-imino-2-methylbutanenitrile.
What is the SMILES notation for 3-imino-2-methylbutanenitrile?
The canonical SMILES for 3-imino-2-methylbutanenitrile is [H]/N=C(\C)C(C)C#N.
What is the InChIKey of 3-imino-2-methylbutanenitrile?
The InChIKey is SGQAKQSDWWYUQB-FNORWQNLSA-N. The full InChI is InChI=1S/C5H8N2/c1-4(3-6)5(2)7/h4,7H,1-2H3/b7-5+.
What are the key properties of 3-imino-2-methylbutanenitrile?
3-imino-2-methylbutanenitrile has a molecular weight of 96.13 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-methylbutanenitrile is sourced from PubChem (CID 54304607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).