(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile

C14H7N3O3S — CID 25110571

IUPAC(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2o1
InChIInChI=1S/C14H7N3O3S/c15-8-9(7-10-5-6-13(21-10)17(18)19)14-16-11-3-1-2-4-12(11)20-14/h1-7H/b9-7+
InChIKeyUVFNWMFLGLHUDC-VQHVLOKHSA-N
MW297.30 g/mol
LogP3.86
Rot. Bonds3

About (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile

(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile (PubChem CID 25110571) has the molecular formula C14H7N3O3S and a molecular weight of 297.30 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
PubChem CID25110571
Molecular FormulaC14H7N3O3S
Molecular Weight297.30 g/mol
Exact Mass297.02
IUPAC Name(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2o1
InChIInChI=1S/C14H7N3O3S/c15-8-9(7-10-5-6-13(21-10)17(18)19)14-16-11-3-1-2-4-12(11)20-14/h1-7H/b9-7+
InChIKeyUVFNWMFLGLHUDC-VQHVLOKHSA-N
XLogP3.86
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile (CID 25110571) is (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2o1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The InChIKey is UVFNWMFLGLHUDC-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H7N3O3S/c15-8-9(7-10-5-6-13(21-10)17(18)19)14-16-11-3-1-2-4-12(11)20-14/h1-7H/b9-7+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile has a molecular weight of 297.30 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 25110571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).