2-(isocyanomethylamino)acetonitrile

C4H5N3 — CID 59288064

IUPAC2-(isocyanomethylamino)acetonitrile
SMILES[C-]#[N+]CNCC#N
InChIInChI=1S/C4H5N3/c1-6-4-7-3-2-5/h7H,3-4H2
InChIKeyVBIULSGWMFCEOV-UHFFFAOYSA-N
MW95.10 g/mol
LogP-0.02
Rot. Bonds2

About 2-(isocyanomethylamino)acetonitrile

2-(isocyanomethylamino)acetonitrile (PubChem CID 59288064) has the molecular formula C4H5N3 and a molecular weight of 95.10 g/mol. Its IUPAC name is 2-(isocyanomethylamino)acetonitrile.

Molecular Properties

Compound Name2-(isocyanomethylamino)acetonitrile
PubChem CID59288064
Molecular FormulaC4H5N3
Molecular Weight95.10 g/mol
Exact Mass95.05
IUPAC Name2-(isocyanomethylamino)acetonitrile
SMILES[C-]#[N+]CNCC#N
InChIInChI=1S/C4H5N3/c1-6-4-7-3-2-5/h7H,3-4H2
InChIKeyVBIULSGWMFCEOV-UHFFFAOYSA-N
XLogP-0.02
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(isocyanomethylamino)acetonitrile?
The IUPAC name of 2-(isocyanomethylamino)acetonitrile (CID 59288064) is 2-(isocyanomethylamino)acetonitrile.
What is the SMILES notation for 2-(isocyanomethylamino)acetonitrile?
The canonical SMILES for 2-(isocyanomethylamino)acetonitrile is [C-]#[N+]CNCC#N.
What is the InChIKey of 2-(isocyanomethylamino)acetonitrile?
The InChIKey is VBIULSGWMFCEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3/c1-6-4-7-3-2-5/h7H,3-4H2.
What are the key properties of 2-(isocyanomethylamino)acetonitrile?
2-(isocyanomethylamino)acetonitrile has a molecular weight of 95.10 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethylamino)acetonitrile is sourced from PubChem (CID 59288064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).