(E)-2-(prop-2-enyliminomethyl)but-2-enenitrile

C8H10N2 — CID 155445655

IUPAC(E)-2-(prop-2-enyliminomethyl)but-2-enenitrile
SMILESC=CC/N=C/C(C#N)=C\C
InChIInChI=1S/C8H10N2/c1-3-5-10-7-8(4-2)6-9/h3-4,7H,1,5H2,2H3/b8-4-,10-7+
InChIKeyRRXIPTXFWJRASP-WULZKXQJSA-N
MW134.18 g/mol
LogP1.71
Rot. Bonds3

About (E)-2-(prop-2-enyliminomethyl)but-2-enenitrile

(E)-2-(prop-2-enyliminomethyl)but-2-enenitrile (PubChem CID 155445655) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is (E)-2-(prop-2-enyliminomethyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(prop-2-enyliminomethyl)but-2-enenitrile
PubChem CID155445655
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name(E)-2-(prop-2-enyliminomethyl)but-2-enenitrile
SMILESC=CC/N=C/C(C#N)=C\C
InChIInChI=1S/C8H10N2/c1-3-5-10-7-8(4-2)6-9/h3-4,7H,1,5H2,2H3/b8-4-,10-7+
InChIKeyRRXIPTXFWJRASP-WULZKXQJSA-N
XLogP1.71
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(prop-2-enyliminomethyl)but-2-enenitrile?
The IUPAC name of (E)-2-(prop-2-enyliminomethyl)but-2-enenitrile (CID 155445655) is (E)-2-(prop-2-enyliminomethyl)but-2-enenitrile.
What is the SMILES notation for (E)-2-(prop-2-enyliminomethyl)but-2-enenitrile?
The canonical SMILES for (E)-2-(prop-2-enyliminomethyl)but-2-enenitrile is C=CC/N=C/C(C#N)=C\C.
What is the InChIKey of (E)-2-(prop-2-enyliminomethyl)but-2-enenitrile?
The InChIKey is RRXIPTXFWJRASP-WULZKXQJSA-N. The full InChI is InChI=1S/C8H10N2/c1-3-5-10-7-8(4-2)6-9/h3-4,7H,1,5H2,2H3/b8-4-,10-7+.
What are the key properties of (E)-2-(prop-2-enyliminomethyl)but-2-enenitrile?
(E)-2-(prop-2-enyliminomethyl)but-2-enenitrile has a molecular weight of 134.18 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(prop-2-enyliminomethyl)but-2-enenitrile is sourced from PubChem (CID 155445655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).