3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one

C13H12N2O3S — CID 5178727

IUPAC3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one
SMILESO=C(CCNc1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H12N2O3S/c16-12(13-5-2-8-19-13)6-7-14-10-3-1-4-11(9-10)15(17)18/h1-5,8-9,14H,6-7H2
InChIKeyLECXGQWDIZYPGB-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.34
Rot. Bonds6

About 3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one

3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one (PubChem CID 5178727) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one
PubChem CID5178727
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one
SMILESO=C(CCNc1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H12N2O3S/c16-12(13-5-2-8-19-13)6-7-14-10-3-1-4-11(9-10)15(17)18/h1-5,8-9,14H,6-7H2
InChIKeyLECXGQWDIZYPGB-UHFFFAOYSA-N
XLogP3.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitroanilino)propanoic acid
CID 3428930
3-(3-nitroanilino)propanamide
CID 21238871
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
3-(3-nitroanilino)propan-1-ol
CID 13409919
3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
CID 19299652
N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
3-(3-nitroanilino)propanal
CID 174734242
1-(3-nitroanilino)propan-2-one
CID 141021170
3-(4-phenoxyanilino)-1-thiophen-2-ylpropan-1-one
CID 4110944
N-[3-(4-nitroanilino)propyl]thiophene-2-carboxamide
CID 3110729
1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol
CID 146423810

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one (CID 5178727) is 3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one is O=C(CCNc1cccc([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of 3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one?
The InChIKey is LECXGQWDIZYPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-12(13-5-2-8-19-13)6-7-14-10-3-1-4-11(9-10)15(17)18/h1-5,8-9,14H,6-7H2.
What are the key properties of 3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one?
3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one has a molecular weight of 276.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 5178727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).