3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile

C7H3N3O4S — CID 173303196

IUPAC3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
SMILESN#CC=C(c1ccc([N+](=O)[O-])s1)[N+](=O)[O-]
InChIInChI=1S/C7H3N3O4S/c8-4-3-5(9(11)12)6-1-2-7(15-6)10(13)14/h1-3H
InChIKeyGHTQRTSRNUVLEJ-UHFFFAOYSA-N
MW225.19 g/mol
LogP1.80
Rot. Bonds3

About 3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile

3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile (PubChem CID 173303196) has the molecular formula C7H3N3O4S and a molecular weight of 225.19 g/mol. Its IUPAC name is 3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
PubChem CID173303196
Molecular FormulaC7H3N3O4S
Molecular Weight225.19 g/mol
Exact Mass224.98
IUPAC Name3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
SMILESN#CC=C(c1ccc([N+](=O)[O-])s1)[N+](=O)[O-]
InChIInChI=1S/C7H3N3O4S/c8-4-3-5(9(11)12)6-1-2-7(15-6)10(13)14/h1-3H
InChIKeyGHTQRTSRNUVLEJ-UHFFFAOYSA-N
XLogP1.80
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 51.80
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'}

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Related Compounds

N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
2-[(E)-1,2-difluoro-2-(5-nitrothiophen-2-yl)ethenyl]-5-nitrothiophene
CID 10615473
N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 103612213
N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide
CID 115636478
N'-(5-bromothiophene-2-carbonyl)-5-nitrothiophene-2-carbohydrazide
CID 26662499
N-(1-cyanobutyl)-5-nitrothiophene-2-carboxamide
CID 113230091
1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione
CID 101042746
5-nitrothiophene-2-carboximidamide;hydrochloride
CID 156732802
5-nitro-N-pent-4-ynylthiophene-2-carboxamide
CID 103709022
N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
CID 103899714
N-[4-(2-hydroxyethyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 61221256
N-benzhydryl-5-nitrothiophene-2-carboxamide
CID 2713445

Frequently Asked Questions

What is the IUPAC name of 3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The IUPAC name of 3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile (CID 173303196) is 3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is N#CC=C(c1ccc([N+](=O)[O-])s1)[N+](=O)[O-].
What is the InChIKey of 3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The InChIKey is GHTQRTSRNUVLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O4S/c8-4-3-5(9(11)12)6-1-2-7(15-6)10(13)14/h1-3H.
What are the key properties of 3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile has a molecular weight of 225.19 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 173303196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).