(E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one

C13H9NO3S — CID 6111883

IUPAC(E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C13H9NO3S/c15-12(13-2-1-9-18-13)8-5-10-3-6-11(7-4-10)14(16)17/h1-9H/b8-5+
InChIKeyRPDSMZSHZPMPDV-VMPITWQZSA-N
MW259.29 g/mol
LogP3.55
Rot. Bonds4

About (E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 6111883) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID6111883
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name(E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C13H9NO3S/c15-12(13-2-1-9-18-13)8-5-10-3-6-11(7-4-10)14(16)17/h1-9H/b8-5+
InChIKeyRPDSMZSHZPMPDV-VMPITWQZSA-N
XLogP3.55
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
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

1-(4-Nitrophenyl)-3-(2-thienyl)-2-propen-1-one
CID 5377530
Acetophenone, 2-((p-nitrophenyl)thio)-
CID 36307
2-(4-Amino-3-nitrobenzoyl)thiophene
CID 2832020
(E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5336533
3-(4-(Dimethylamino)phenyl)-1-(2-thienyl)-2-propen-1-one
CID 5709353
N'-[(4-nitrophenyl)carbonyl]thiophene-2-carbohydrazide
CID 3097507
(2E)-3-(3-nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one
CID 5725884
(E)-3-(4-aminophenyl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one
CID 44435179
(4-Aminophenyl)(2-thienyl)methanone
CID 459408
S-Phenyl p-nitrothiobenzoate
CID 18408
5-(3-Nitrophenyl)thiophene-2-carbaldehyde
CID 390173
(E)-1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 6163838

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one (CID 6111883) is (E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is RPDSMZSHZPMPDV-VMPITWQZSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-12(13-2-1-9-18-13)8-5-10-3-6-11(7-4-10)14(16)17/h1-9H/b8-5+.
What are the key properties of (E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 259.29 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 6111883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).