2-isocyanoethyl(methyl)azanide

C4H7N2- — CID 54694414

IUPAC2-isocyanoethyl(methyl)azanide
SMILES[C-]#[N+]CC[N-]C
InChIInChI=1S/C4H7N2/c1-5-3-4-6-2/h3-4H2,1H3/q-1
InChIKeyACZFNKBCRSIPBJ-UHFFFAOYSA-N
MW83.11 g/mol
LogP0.91
Rot. Bonds2

About 2-isocyanoethyl(methyl)azanide

2-isocyanoethyl(methyl)azanide (PubChem CID 54694414) has the molecular formula C4H7N2- and a molecular weight of 83.11 g/mol. Its IUPAC name is 2-isocyanoethyl(methyl)azanide.

Molecular Properties

Compound Name2-isocyanoethyl(methyl)azanide
PubChem CID54694414
Molecular FormulaC4H7N2-
Molecular Weight83.11 g/mol
Exact Mass83.06
IUPAC Name2-isocyanoethyl(methyl)azanide
SMILES[C-]#[N+]CC[N-]C
InChIInChI=1S/C4H7N2/c1-5-3-4-6-2/h3-4H2,1H3/q-1
InChIKeyACZFNKBCRSIPBJ-UHFFFAOYSA-N
XLogP0.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.11
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanoethyl(methyl)azanide?
The IUPAC name of 2-isocyanoethyl(methyl)azanide (CID 54694414) is 2-isocyanoethyl(methyl)azanide.
What is the SMILES notation for 2-isocyanoethyl(methyl)azanide?
The canonical SMILES for 2-isocyanoethyl(methyl)azanide is [C-]#[N+]CC[N-]C.
What is the InChIKey of 2-isocyanoethyl(methyl)azanide?
The InChIKey is ACZFNKBCRSIPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N2/c1-5-3-4-6-2/h3-4H2,1H3/q-1.
What are the key properties of 2-isocyanoethyl(methyl)azanide?
2-isocyanoethyl(methyl)azanide has a molecular weight of 83.11 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanoethyl(methyl)azanide is sourced from PubChem (CID 54694414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).