(E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile

C7H4N2O2S — CID 6076481

IUPAC(E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C7H4N2O2S/c8-5-6(9(10)11)4-7-2-1-3-12-7/h1-4H/b6-4+
InChIKeyTYRKMIMECUBXTP-GQCTYLIASA-N
MW180.19 g/mol
LogP1.89
Rot. Bonds2

About (E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile

(E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 6076481) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is (E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile
PubChem CID6076481
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name(E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C7H4N2O2S/c8-5-6(9(10)11)4-7-2-1-3-12-7/h1-4H/b6-4+
InChIKeyTYRKMIMECUBXTP-GQCTYLIASA-N
XLogP1.89
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.89
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

Thiophene, 2-(2-nitroethenyl)-
CID 687329
2-(2-Nitroprop-1-en-1-yl)thiophene
CID 1550853
2-(2-Nitro-vinyl)-thiophene
CID 95586
2-(2-Nitro-1-propen-1-yl)thiophene
CID 238234
Thiophene, 2-(2-nitro-1-propenyl)-, (Z)-
CID 708806
2-[(Z)-2-nitroethenyl]thiophene
CID 1712459
2-[(Z)-2-fluoro-2-nitroethenyl]thiophene
CID 134863017
2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene
CID 5469833
2-[(Z)-2-bromo-2-nitroethenyl]thiophene
CID 13255487
2-[(Z)-2-chloro-2-nitroethenyl]thiophene
CID 14971167
Thienylnitroethylene
CID 23057404
2-(2-Fluoro-2-nitroethenyl)thiophene
CID 175581016

Frequently Asked Questions

What is the IUPAC name of (E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile (CID 6076481) is (E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1cccs1)[N+](=O)[O-].
What is the InChIKey of (E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is TYRKMIMECUBXTP-GQCTYLIASA-N. The full InChI is InChI=1S/C7H4N2O2S/c8-5-6(9(10)11)4-7-2-1-3-12-7/h1-4H/b6-4+.
What are the key properties of (E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile?
(E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 180.19 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-nitro-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 6076481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).