(Z)-2-(2-bromoethyl)but-2-enedioic acid

C6H7BrO4 — CID 19955329

IUPAC(Z)-2-(2-bromoethyl)but-2-enedioic acid
SMILESO=C(O)/C=C(/CCBr)C(=O)O
InChIInChI=1S/C6H7BrO4/c7-2-1-4(6(10)11)3-5(8)9/h3H,1-2H2,(H,8,9)(H,10,11)/b4-3-
InChIKeyKCDKAPYCIIOHRL-ARJAWSKDSA-N
MW223.02 g/mol
LogP0.87
Rot. Bonds4

About (Z)-2-(2-bromoethyl)but-2-enedioic acid

(Z)-2-(2-bromoethyl)but-2-enedioic acid (PubChem CID 19955329) has the molecular formula C6H7BrO4 and a molecular weight of 223.02 g/mol. Its IUPAC name is (Z)-2-(2-bromoethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2-bromoethyl)but-2-enedioic acid
PubChem CID19955329
Molecular FormulaC6H7BrO4
Molecular Weight223.02 g/mol
Exact Mass221.95
IUPAC Name(Z)-2-(2-bromoethyl)but-2-enedioic acid
SMILESO=C(O)/C=C(/CCBr)C(=O)O
InChIInChI=1S/C6H7BrO4/c7-2-1-4(6(10)11)3-5(8)9/h3H,1-2H2,(H,8,9)(H,10,11)/b4-3-
InChIKeyKCDKAPYCIIOHRL-ARJAWSKDSA-N
XLogP0.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.02
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(Z)-2-decylbut-2-enedioic acid
CID 18386424
2-but-3-ynylbut-2-enedioic acid
CID 54269850
azane;(Z)-2-(hydroxymethyl)but-2-enedioic acid
CID 173371480
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
(E)-2-(3-trimethylsilylpropyl)but-2-enedioic acid
CID 87533904
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
CID 174786608
2-(sulfomethyl)but-2-enedioic acid
CID 57117469
(Z)-but-2-enedioic acid;(Z)-2-ethylbut-2-enedioic acid
CID 134261232
(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene
CID 157279487
CID 173220131
CID 173220131

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-bromoethyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(2-bromoethyl)but-2-enedioic acid (CID 19955329) is (Z)-2-(2-bromoethyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2-bromoethyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(2-bromoethyl)but-2-enedioic acid is O=C(O)/C=C(/CCBr)C(=O)O.
What is the InChIKey of (Z)-2-(2-bromoethyl)but-2-enedioic acid?
The InChIKey is KCDKAPYCIIOHRL-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H7BrO4/c7-2-1-4(6(10)11)3-5(8)9/h3H,1-2H2,(H,8,9)(H,10,11)/b4-3-.
What are the key properties of (Z)-2-(2-bromoethyl)but-2-enedioic acid?
(Z)-2-(2-bromoethyl)but-2-enedioic acid has a molecular weight of 223.02 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-bromoethyl)but-2-enedioic acid is sourced from PubChem (CID 19955329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).