(E)-2-bromobut-2-enoic acid

C4H5BrO2 — CID 5383581

IUPAC(E)-2-bromobut-2-enoic acid
SMILESC/C=C(/Br)C(=O)O
InChIInChI=1S/C4H5BrO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/b3-2+
InChIKeyYKIKDQYYTAOTPL-NSCUHMNNSA-N
MW164.99 g/mol
LogP1.37
Rot. Bonds1

About (E)-2-bromobut-2-enoic acid

(E)-2-bromobut-2-enoic acid (PubChem CID 5383581) has the molecular formula C4H5BrO2 and a molecular weight of 164.99 g/mol. Its IUPAC name is (E)-2-bromobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-bromobut-2-enoic acid
PubChem CID5383581
Molecular FormulaC4H5BrO2
Molecular Weight164.99 g/mol
Exact Mass163.95
IUPAC Name(E)-2-bromobut-2-enoic acid
SMILESC/C=C(/Br)C(=O)O
InChIInChI=1S/C4H5BrO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/b3-2+
InChIKeyYKIKDQYYTAOTPL-NSCUHMNNSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.99
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-iodoprop-2-enoic acid
CID 54348536
(Z)-2-bromo-4-oxobut-2-enoic acid
CID 20614358
4-bromohex-4-en-3-one
CID 57358764
methyl (Z)-2-bromobut-2-enoate
CID 6372571
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
2-methylbut-2-enoic acid;silane
CID 173038853
1-bromoprop-1-en-1-ol
CID 76545266
2-ethylidenepropanedioic acid
CID 15930801
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911
(2E)-2,3,4-trimethylhexa-2,4-dienoic acid
CID 59888264

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromobut-2-enoic acid?
The IUPAC name of (E)-2-bromobut-2-enoic acid (CID 5383581) is (E)-2-bromobut-2-enoic acid.
What is the SMILES notation for (E)-2-bromobut-2-enoic acid?
The canonical SMILES for (E)-2-bromobut-2-enoic acid is C/C=C(/Br)C(=O)O.
What is the InChIKey of (E)-2-bromobut-2-enoic acid?
The InChIKey is YKIKDQYYTAOTPL-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H5BrO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/b3-2+.
What are the key properties of (E)-2-bromobut-2-enoic acid?
(E)-2-bromobut-2-enoic acid has a molecular weight of 164.99 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromobut-2-enoic acid is sourced from PubChem (CID 5383581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).