(E)-3-isocyanobut-2-en-2-amine

C5H8N2 — CID 171448346

IUPAC(E)-3-isocyanobut-2-en-2-amine
SMILES[C-]#[N+]/C(C)=C(\C)N
InChIInChI=1S/C5H8N2/c1-4(6)5(2)7-3/h6H2,1-2H3/b5-4+
InChIKeyNITANLHQZYGXID-SNAWJCMRSA-N
MW96.13 g/mol
LogP1.12
Rot. Bonds

About (E)-3-isocyanobut-2-en-2-amine

(E)-3-isocyanobut-2-en-2-amine (PubChem CID 171448346) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is (E)-3-isocyanobut-2-en-2-amine.

Molecular Properties

Compound Name(E)-3-isocyanobut-2-en-2-amine
PubChem CID171448346
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name(E)-3-isocyanobut-2-en-2-amine
SMILES[C-]#[N+]/C(C)=C(\C)N
InChIInChI=1S/C5H8N2/c1-4(6)5(2)7-3/h6H2,1-2H3/b5-4+
InChIKeyNITANLHQZYGXID-SNAWJCMRSA-N
XLogP1.12
TPSA30.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-isocyanobut-2-en-2-amine?
The IUPAC name of (E)-3-isocyanobut-2-en-2-amine (CID 171448346) is (E)-3-isocyanobut-2-en-2-amine.
What is the SMILES notation for (E)-3-isocyanobut-2-en-2-amine?
The canonical SMILES for (E)-3-isocyanobut-2-en-2-amine is [C-]#[N+]/C(C)=C(\C)N.
What is the InChIKey of (E)-3-isocyanobut-2-en-2-amine?
The InChIKey is NITANLHQZYGXID-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H8N2/c1-4(6)5(2)7-3/h6H2,1-2H3/b5-4+.
What are the key properties of (E)-3-isocyanobut-2-en-2-amine?
(E)-3-isocyanobut-2-en-2-amine has a molecular weight of 96.13 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-isocyanobut-2-en-2-amine is sourced from PubChem (CID 171448346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).