2-methylidenebutane-1,3-diimine

C5H8N2 — CID 123748427

IUPAC2-methylidenebutane-1,3-diimine
SMILES[H]/N=C/C(=C)/C(C)=N/[H]
InChIInChI=1S/C5H8N2/c1-4(3-6)5(2)7/h3,6-7H,1H2,2H3/b6-3+,7-5+
InChIKeyXVRYLJHNQQUKMZ-SNCPXTGUSA-N
MW96.13 g/mol
LogP1.23
Rot. Bonds2

About 2-methylidenebutane-1,3-diimine

2-methylidenebutane-1,3-diimine (PubChem CID 123748427) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 2-methylidenebutane-1,3-diimine.

Molecular Properties

Compound Name2-methylidenebutane-1,3-diimine
PubChem CID123748427
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name2-methylidenebutane-1,3-diimine
SMILES[H]/N=C/C(=C)/C(C)=N/[H]
InChIInChI=1S/C5H8N2/c1-4(3-6)5(2)7/h3,6-7H,1H2,2H3/b6-3+,7-5+
InChIKeyXVRYLJHNQQUKMZ-SNCPXTGUSA-N
XLogP1.23
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylidenebutane-1,3-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutane-1,3-diimine?
The IUPAC name of 2-methylidenebutane-1,3-diimine (CID 123748427) is 2-methylidenebutane-1,3-diimine.
What is the SMILES notation for 2-methylidenebutane-1,3-diimine?
The canonical SMILES for 2-methylidenebutane-1,3-diimine is [H]/N=C/C(=C)/C(C)=N/[H].
What is the InChIKey of 2-methylidenebutane-1,3-diimine?
The InChIKey is XVRYLJHNQQUKMZ-SNCPXTGUSA-N. The full InChI is InChI=1S/C5H8N2/c1-4(3-6)5(2)7/h3,6-7H,1H2,2H3/b6-3+,7-5+.
What are the key properties of 2-methylidenebutane-1,3-diimine?
2-methylidenebutane-1,3-diimine has a molecular weight of 96.13 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutane-1,3-diimine is sourced from PubChem (CID 123748427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).