1-isocyano-N-methylmethanimine

C3H4N2 — CID 158355007

IUPAC1-isocyano-N-methylmethanimine
SMILES[C-]#[N+]/C=N/C
InChIInChI=1S/C3H4N2/c1-4-3-5-2/h3H,1H3/b4-3+
InChIKeyDPPKEFMGFIGCRM-ONEGZZNKSA-N
MW68.08 g/mol
LogP0.56
Rot. Bonds

About 1-isocyano-N-methylmethanimine

1-isocyano-N-methylmethanimine (PubChem CID 158355007) has the molecular formula C3H4N2 and a molecular weight of 68.08 g/mol. Its IUPAC name is 1-isocyano-N-methylmethanimine.

Molecular Properties

Compound Name1-isocyano-N-methylmethanimine
PubChem CID158355007
Molecular FormulaC3H4N2
Molecular Weight68.08 g/mol
Exact Mass68.04
IUPAC Name1-isocyano-N-methylmethanimine
SMILES[C-]#[N+]/C=N/C
InChIInChI=1S/C3H4N2/c1-4-3-5-2/h3H,1H3/b4-3+
InChIKeyDPPKEFMGFIGCRM-ONEGZZNKSA-N
XLogP0.56
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50068.08
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-isocyano-N-methylmethanimine 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 1-isocyano-N-methylmethanimine?
The IUPAC name of 1-isocyano-N-methylmethanimine (CID 158355007) is 1-isocyano-N-methylmethanimine.
What is the SMILES notation for 1-isocyano-N-methylmethanimine?
The canonical SMILES for 1-isocyano-N-methylmethanimine is [C-]#[N+]/C=N/C.
What is the InChIKey of 1-isocyano-N-methylmethanimine?
The InChIKey is DPPKEFMGFIGCRM-ONEGZZNKSA-N. The full InChI is InChI=1S/C3H4N2/c1-4-3-5-2/h3H,1H3/b4-3+.
What are the key properties of 1-isocyano-N-methylmethanimine?
1-isocyano-N-methylmethanimine has a molecular weight of 68.08 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-N-methylmethanimine is sourced from PubChem (CID 158355007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).