1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C13H8BrNO3S — CID 47104477

IUPAC1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Br)s1
InChIInChI=1S/C13H8BrNO3S/c14-13-8-7-12(19-13)11(16)6-3-9-1-4-10(5-2-9)15(17)18/h1-8H
InChIKeyYXGROPZDNZDFSF-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.31
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 47104477) has the molecular formula C13H8BrNO3S and a molecular weight of 338.18 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID47104477
Molecular FormulaC13H8BrNO3S
Molecular Weight338.18 g/mol
Exact Mass336.94
IUPAC Name1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Br)s1
InChIInChI=1S/C13H8BrNO3S/c14-13-8-7-12(19-13)11(16)6-3-9-1-4-10(5-2-9)15(17)18/h1-8H
InChIKeyYXGROPZDNZDFSF-UHFFFAOYSA-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

1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4611657
1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4507723
(E)-1-(5-bromothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8833211
(E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one
CID 67771777
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate
CID 76951529
(E)-1-[4-methyl-2-[4-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 5466743
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 9213008
5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
CID 47311870
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 47104477) is 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is YXGROPZDNZDFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3S/c14-13-8-7-12(19-13)11(16)6-3-9-1-4-10(5-2-9)15(17)18/h1-8H.
What are the key properties of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
1-(5-bromothiophen-2-yl)-3-(4-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 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 47104477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).