ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate

C9H8BrNO4S — CID 901674

IUPACethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Br)sc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4S/c1-2-15-8(12)4-3-6-5-7(10)16-9(6)11(13)14/h3-5H,2H2,1H3/b4-3+
InChIKeyARGKUAGXYFSKCF-ONEGZZNKSA-N
MW306.14 g/mol
LogP3.00
Rot. Bonds4

About ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate

ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate (PubChem CID 901674) has the molecular formula C9H8BrNO4S and a molecular weight of 306.14 g/mol. Its IUPAC name is ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate
PubChem CID901674
Molecular FormulaC9H8BrNO4S
Molecular Weight306.14 g/mol
Exact Mass304.94
IUPAC Nameethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Br)sc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4S/c1-2-15-8(12)4-3-6-5-7(10)16-9(6)11(13)14/h3-5H,2H2,1H3/b4-3+
InChIKeyARGKUAGXYFSKCF-ONEGZZNKSA-N
XLogP3.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate
CID 134890281
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate (CID 901674) is ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(Br)sc1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate?
The InChIKey is ARGKUAGXYFSKCF-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H8BrNO4S/c1-2-15-8(12)4-3-6-5-7(10)16-9(6)11(13)14/h3-5H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate?
ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate has a molecular weight of 306.14 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 901674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).