(Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile

C13H8N2O2S — CID 11128919

IUPAC(Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C(/c1cccs1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H8N2O2S/c14-9-11(10-5-2-1-3-6-10)13(15(16)17)12-7-4-8-18-12/h1-8H/b13-11+
InChIKeyASUTYHZNUPQSKH-ACCUITESSA-N
MW256.29 g/mol
LogP3.42
Rot. Bonds3

About (Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile

(Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 11128919) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is (Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile
PubChem CID11128919
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name(Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C(/c1cccs1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H8N2O2S/c14-9-11(10-5-2-1-3-6-10)13(15(16)17)12-7-4-8-18-12/h1-8H/b13-11+
InChIKeyASUTYHZNUPQSKH-ACCUITESSA-N
XLogP3.42
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-((1Z)-2-nitro-2-phenylvinyl)thiophene
CID 5408973
3-Nitro-2-phenyl-6-(2-thienyl)-2h-thiopyran
CID 15518929
2-nitro-3-[(E)-2-phenylethenyl]thiophene
CID 12606237
3-(2-Fluoro-5-nitrophenyl)thiophene-2-carbonitrile
CID 22473543
Benzeneacetonitrile, 4-nitro-alpha-(2-thienylmethylene)-
CID 1551774
2-(4-Nitrophenyl)thiophene-3-carbonitrile
CID 13313604
2-Nitroterthiophene
CID 129694776
3,4-Dimethyl-1-cyano-1-nitro-6-(2-thienyl)-3-cyclohexene
CID 129766605
1-(2,5-Dimethyl-3-thienyl)-2-phenylnitroethylene
CID 129788960
2-(4-Nitrophenyl)-2-thiophen-2-ylacetonitrile
CID 162400707
(Z)-3-amino-3-(3-fluoro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 104012066
(Z)-3-amino-3-(3,5-difluorophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 104012071

Frequently Asked Questions

What is the IUPAC name of (Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile (CID 11128919) is (Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile is N#C/C(=C(/c1cccs1)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is ASUTYHZNUPQSKH-ACCUITESSA-N. The full InChI is InChI=1S/C13H8N2O2S/c14-9-11(10-5-2-1-3-6-10)13(15(16)17)12-7-4-8-18-12/h1-8H/b13-11+.
What are the key properties of (Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile?
(Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 256.29 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 11128919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).