3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid

C13H9NO4S — CID 3291683

IUPAC3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H9NO4S/c15-13(16)11(12-5-2-6-19-12)8-9-3-1-4-10(7-9)14(17)18/h1-8H,(H,15,16)
InChIKeyNGBGSWITNSSTOG-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.28
Rot. Bonds4

About 3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid

3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 3291683) has the molecular formula C13H9NO4S and a molecular weight of 275.29 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID3291683
Molecular FormulaC13H9NO4S
Molecular Weight275.29 g/mol
Exact Mass275.03
IUPAC Name3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H9NO4S/c15-13(16)11(12-5-2-6-19-12)8-9-3-1-4-10(7-9)14(17)18/h1-8H,(H,15,16)
InChIKeyNGBGSWITNSSTOG-UHFFFAOYSA-N
XLogP3.28
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43352781
(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721309
(Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721311
N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 2191385
3-(3-nitrophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3287629
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721319
(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 4279269
(E)-3-(3-nitrophenyl)-2-(4-nitrophenyl)prop-2-enamide
CID 5373272
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 112720405
3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085
(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 114017993

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of 3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid (CID 3291683) is 3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for 3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for 3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid is O=C(O)C(=Cc1cccc([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of 3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is NGBGSWITNSSTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4S/c15-13(16)11(12-5-2-6-19-12)8-9-3-1-4-10(7-9)14(17)18/h1-8H,(H,15,16).
What are the key properties of 3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 275.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 3291683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).