(Z)-2-isocyanobut-2-ene;isocyanoethane

C8H12N2 — CID 159863106

IUPAC(Z)-2-isocyanobut-2-ene;isocyanoethane
SMILES[C-]#[N+]/C(C)=C\C.[C-]#[N+]CC
InChIInChI=1S/C5H7N.C3H5N/c1-4-5(2)6-3;1-3-4-2/h4H,1-2H3;3H2,1H3/b5-4-;
InChIKeyNRJYUJKKPARWKL-MKWAYWHRSA-N
MW136.20 g/mol
LogP2.75
Rot. Bonds

About (Z)-2-isocyanobut-2-ene;isocyanoethane

(Z)-2-isocyanobut-2-ene;isocyanoethane (PubChem CID 159863106) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (Z)-2-isocyanobut-2-ene;isocyanoethane.

Molecular Properties

Compound Name(Z)-2-isocyanobut-2-ene;isocyanoethane
PubChem CID159863106
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(Z)-2-isocyanobut-2-ene;isocyanoethane
SMILES[C-]#[N+]/C(C)=C\C.[C-]#[N+]CC
InChIInChI=1S/C5H7N.C3H5N/c1-4-5(2)6-3;1-3-4-2/h4H,1-2H3;3H2,1H3/b5-4-;
InChIKeyNRJYUJKKPARWKL-MKWAYWHRSA-N
XLogP2.75
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (Z)-2-isocyanobut-2-ene;isocyanoethane?
The IUPAC name of (Z)-2-isocyanobut-2-ene;isocyanoethane (CID 159863106) is (Z)-2-isocyanobut-2-ene;isocyanoethane.
What is the SMILES notation for (Z)-2-isocyanobut-2-ene;isocyanoethane?
The canonical SMILES for (Z)-2-isocyanobut-2-ene;isocyanoethane is [C-]#[N+]/C(C)=C\C.[C-]#[N+]CC.
What is the InChIKey of (Z)-2-isocyanobut-2-ene;isocyanoethane?
The InChIKey is NRJYUJKKPARWKL-MKWAYWHRSA-N. The full InChI is InChI=1S/C5H7N.C3H5N/c1-4-5(2)6-3;1-3-4-2/h4H,1-2H3;3H2,1H3/b5-4-;.
What are the key properties of (Z)-2-isocyanobut-2-ene;isocyanoethane?
(Z)-2-isocyanobut-2-ene;isocyanoethane has a molecular weight of 136.20 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyanobut-2-ene;isocyanoethane is sourced from PubChem (CID 159863106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).