a-Bromocrotonic acid ethyl ester

C6H9BrO2 — CID 12214940

IUPACethyl (E)-2-bromobut-2-enoate
SMILESCCOC(=O)/C(=C\C)/Br
InChIInChI=1S/C6H9BrO2/c1-3-5(7)6(8)9-4-2/h3H,4H2,1-2H3/b5-3+
InChIKeyYHGVZVYRHWZVKI-HWKANZROSA-N
MW193.04 g/mol
LogP2.20
Rot. Bonds3

About a-Bromocrotonic acid ethyl ester

a-Bromocrotonic acid ethyl ester (PubChem CID 12214940) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is ethyl (E)-2-bromobut-2-enoate.

Molecular Properties

Compound Namea-Bromocrotonic acid ethyl ester
PubChem CID12214940
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Nameethyl (E)-2-bromobut-2-enoate
SMILESCCOC(=O)/C(=C\C)/Br
InChIInChI=1S/C6H9BrO2/c1-3-5(7)6(8)9-4-2/h3H,4H2,1-2H3/b5-3+
InChIKeyYHGVZVYRHWZVKI-HWKANZROSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity129

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Bromo-2,5-furandione
CID 80027
Ethyl (E)-4-bromobut-2-enoate
CID 5373944
Dimethyl bromofumarate
CID 5271578
3-Bromofuran-2(5H)-one
CID 3018648
ethyl (Z)-4-bromobut-2-enoate
CID 5357429
dimethyl (E)-2-bromobut-2-enedioate
CID 5271577
Methyl 2-bromo-2-butenoate
CID 6372571
ethyl (2Z)-2-bromo-4,4,4-trifluorobut-2-enoate
CID 19884326
Propyl (2e)-4-bromobut-2-enoate
CID 90678117
Methyl-2-bromo-2-butenoate
CID 87208
Ethyl 2-bromoacrylate
CID 229991
Ethyl 4-bromobut-2-enoate
CID 98102

Frequently Asked Questions

What is the IUPAC name of a-Bromocrotonic acid ethyl ester?
The IUPAC name of a-Bromocrotonic acid ethyl ester (CID 12214940) is ethyl (E)-2-bromobut-2-enoate.
What is the SMILES notation for a-Bromocrotonic acid ethyl ester?
The canonical SMILES for a-Bromocrotonic acid ethyl ester is CCOC(=O)/C(=C\C)/Br.
What is the InChIKey of a-Bromocrotonic acid ethyl ester?
The InChIKey is YHGVZVYRHWZVKI-HWKANZROSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-3-5(7)6(8)9-4-2/h3H,4H2,1-2H3/b5-3+.
What are the key properties of a-Bromocrotonic acid ethyl ester?
a-Bromocrotonic acid ethyl ester has a molecular weight of 193.04 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for a-Bromocrotonic acid ethyl ester is sourced from PubChem (CID 12214940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).