(E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one

C13H8BrNO3S — CID 9447990

IUPAC(E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)cs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8BrNO3S/c14-9-7-10(19-8-9)5-6-13(16)11-3-1-2-4-12(11)15(17)18/h1-8H/b6-5+
InChIKeyPJLNXMLOZAIAFW-AATRIKPKSA-N
MW338.18 g/mol
LogP4.31
Rot. Bonds4

About (E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one

(E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 9447990) has the molecular formula C13H8BrNO3S and a molecular weight of 338.18 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID9447990
Molecular FormulaC13H8BrNO3S
Molecular Weight338.18 g/mol
Exact Mass336.94
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)cs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8BrNO3S/c14-9-7-10(19-8-9)5-6-13(16)11-3-1-2-4-12(11)15(17)18/h1-8H/b6-5+
InChIKeyPJLNXMLOZAIAFW-AATRIKPKSA-N
XLogP4.31
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 54.31
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

(E)-3-(4-bromothiophen-2-yl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833095
(E)-3-(4-bromo-2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447988
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447952
(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562702
3-(methylamino)-1-(2-nitrophenyl)prop-2-en-1-one
CID 75609461
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 9448007
(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9447942
3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 2781212
(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19561006
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561011
(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561012

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one (CID 9447990) is (E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cc(Br)cs1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is PJLNXMLOZAIAFW-AATRIKPKSA-N. The full InChI is InChI=1S/C13H8BrNO3S/c14-9-7-10(19-8-9)5-6-13(16)11-3-1-2-4-12(11)15(17)18/h1-8H/b6-5+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 338.18 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 9447990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).