(E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one

C13H10N2O3S — CID 2211323

IUPAC(E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H10N2O3S/c16-12(13-5-2-8-19-13)6-7-14-10-3-1-4-11(9-10)15(17)18/h1-9,14H/b7-6+
InChIKeyDGSOHLCLNKHDSN-VOTSOKGWSA-N
MW274.30 g/mol
LogP3.46
Rot. Bonds5

About (E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 2211323) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is (E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID2211323
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name(E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H10N2O3S/c16-12(13-5-2-8-19-13)6-7-14-10-3-1-4-11(9-10)15(17)18/h1-9,14H/b7-6+
InChIKeyDGSOHLCLNKHDSN-VOTSOKGWSA-N
XLogP3.46
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one (CID 2211323) is (E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/Nc1cccc([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of (E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is DGSOHLCLNKHDSN-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-12(13-5-2-8-19-13)6-7-14-10-3-1-4-11(9-10)15(17)18/h1-9,14H/b7-6+.
What are the key properties of (E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 274.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2211323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).