(Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile

C14H8N4O4S2 — CID 54607727

IUPAC(Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C=C/c1ccc([N+](=O)[O-])s1.N#C/C=C\c1ccc([N+](=O)[O-])s1
InChIInChI=1S/2C7H4N2O2S/c2*8-5-1-2-6-3-4-7(12-6)9(10)11/h2*1-4H/b2-1+;2-1-
InChIKeyPNCUQIPWOQATJH-KDTZGSNLSA-N
MW360.38 g/mol
LogP4.39
Rot. Bonds4

About (Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile

(Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile (PubChem CID 54607727) has the molecular formula C14H8N4O4S2 and a molecular weight of 360.38 g/mol. Its IUPAC name is (Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
PubChem CID54607727
Molecular FormulaC14H8N4O4S2
Molecular Weight360.38 g/mol
Exact Mass360.00
IUPAC Name(Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C=C/c1ccc([N+](=O)[O-])s1.N#C/C=C\c1ccc([N+](=O)[O-])s1
InChIInChI=1S/2C7H4N2O2S/c2*8-5-1-2-6-3-4-7(12-6)9(10)11/h2*1-4H/b2-1+;2-1-
InChIKeyPNCUQIPWOQATJH-KDTZGSNLSA-N
XLogP4.39
TPSA133.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile (CID 54607727) is (Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is N#C/C=C/c1ccc([N+](=O)[O-])s1.N#C/C=C\c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The InChIKey is PNCUQIPWOQATJH-KDTZGSNLSA-N. The full InChI is InChI=1S/2C7H4N2O2S/c2*8-5-1-2-6-3-4-7(12-6)9(10)11/h2*1-4H/b2-1+;2-1-.
What are the key properties of (Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
(Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile has a molecular weight of 360.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile;(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 54607727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).