(E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal

C13H9NO3S — CID 88837200

IUPAC(E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal
SMILESO=C/C(=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C13H9NO3S/c15-9-11(10-4-2-1-3-5-10)8-12-6-7-13(18-12)14(16)17/h1-9H/b11-8-
InChIKeyIHKJKFJGWGGXKB-FLIBITNWSA-N
MW259.29 g/mol
LogP3.40
Rot. Bonds4

About (E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal

(E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal (PubChem CID 88837200) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is (E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal
PubChem CID88837200
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name(E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal
SMILESO=C/C(=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C13H9NO3S/c15-9-11(10-4-2-1-3-5-10)8-12-6-7-13(18-12)14(16)17/h1-9H/b11-8-
InChIKeyIHKJKFJGWGGXKB-FLIBITNWSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine
CID 102461491
(E)-2-phenyl-3-thiophen-2-ylprop-2-enal
CID 10584747
(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
CID 100907213
2-(cyclopentylidenemethyl)-5-nitrothiophene
CID 10035999
1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine
CID 11338346
5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid
CID 70084637
(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6011141
N,N-dimethyl-5-(2-nitro-2-phenylethenyl)thiophen-2-amine
CID 76948566
2-phenylbut-2-enal;hydrate
CID 172778769
methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
CID 85167112
N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4152781
(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
CID 25110830

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal?
The IUPAC name of (E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal (CID 88837200) is (E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal.
What is the SMILES notation for (E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal?
The canonical SMILES for (E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal is O=C/C(=C/c1ccc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of (E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal?
The InChIKey is IHKJKFJGWGGXKB-FLIBITNWSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-9-11(10-4-2-1-3-5-10)8-12-6-7-13(18-12)14(16)17/h1-9H/b11-8-.
What are the key properties of (E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal?
(E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal has a molecular weight of 259.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal is sourced from PubChem (CID 88837200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).