(E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile

C13H8N4O — CID 6474531

IUPAC(E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccco1)n1nnc2ccccc21
InChIInChI=1S/C13H8N4O/c14-9-10(8-11-4-3-7-18-11)17-13-6-2-1-5-12(13)15-16-17/h1-8H/b10-8+
InChIKeyICCPMCLLCWOVBK-CSKARUKUSA-N
MW236.23 g/mol
LogP2.55
Rot. Bonds2

About (E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile

(E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile (PubChem CID 6474531) has the molecular formula C13H8N4O and a molecular weight of 236.23 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile
PubChem CID6474531
Molecular FormulaC13H8N4O
Molecular Weight236.23 g/mol
Exact Mass236.07
IUPAC Name(E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccco1)n1nnc2ccccc21
InChIInChI=1S/C13H8N4O/c14-9-10(8-11-4-3-7-18-11)17-13-6-2-1-5-12(13)15-16-17/h1-8H/b10-8+
InChIKeyICCPMCLLCWOVBK-CSKARUKUSA-N
XLogP2.55
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile (CID 6474531) is (E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccco1)n1nnc2ccccc21.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile?
The InChIKey is ICCPMCLLCWOVBK-CSKARUKUSA-N. The full InChI is InChI=1S/C13H8N4O/c14-9-10(8-11-4-3-7-18-11)17-13-6-2-1-5-12(13)15-16-17/h1-8H/b10-8+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile?
(E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile has a molecular weight of 236.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6474531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).