(Z)-2-iodo-4-oxobut-2-enoic acid

C4H3IO3 — CID 151636828

IUPAC(Z)-2-iodo-4-oxobut-2-enoic acid
SMILESO=C/C=C(\I)C(=O)O
InChIInChI=1S/C4H3IO3/c5-3(1-2-6)4(7)8/h1-2H,(H,7,8)/b3-1-
InChIKeyQRRHWCSFFYIEMR-IWQZZHSRSA-N
MW225.97 g/mol
LogP0.59
Rot. Bonds2

About (Z)-2-iodo-4-oxobut-2-enoic acid

(Z)-2-iodo-4-oxobut-2-enoic acid (PubChem CID 151636828) has the molecular formula C4H3IO3 and a molecular weight of 225.97 g/mol. Its IUPAC name is (Z)-2-iodo-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-iodo-4-oxobut-2-enoic acid
PubChem CID151636828
Molecular FormulaC4H3IO3
Molecular Weight225.97 g/mol
Exact Mass225.91
IUPAC Name(Z)-2-iodo-4-oxobut-2-enoic acid
SMILESO=C/C=C(\I)C(=O)O
InChIInChI=1S/C4H3IO3/c5-3(1-2-6)4(7)8/h1-2H,(H,7,8)/b3-1-
InChIKeyQRRHWCSFFYIEMR-IWQZZHSRSA-N
XLogP0.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.97
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-diiodoprop-2-enoic acid
CID 54342819
alumane;2,3-diiodoprop-2-enoic acid
CID 173230375
(Z)-2-bromo-4-oxobut-2-enoic acid
CID 20614358
2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 151904152
carbonic acid;formic acid;oxalic acid
CID 158955733
2-iodobut-2-enamide
CID 174630742
2-aminoacetic acid;3-methylbut-2-enal
CID 118437379
carbonic acid;formic acid
CID 87787770
azonous acid;oxalic acid
CID 172853000
cerium;lanthanum;oxalic acid;praseodymium
CID 174586700
(Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid
CID 118085739
methyl (Z)-2-iodobut-2-enoate
CID 11506856

Frequently Asked Questions

What is the IUPAC name of (Z)-2-iodo-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-iodo-4-oxobut-2-enoic acid (CID 151636828) is (Z)-2-iodo-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-iodo-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-iodo-4-oxobut-2-enoic acid is O=C/C=C(\I)C(=O)O.
What is the InChIKey of (Z)-2-iodo-4-oxobut-2-enoic acid?
The InChIKey is QRRHWCSFFYIEMR-IWQZZHSRSA-N. The full InChI is InChI=1S/C4H3IO3/c5-3(1-2-6)4(7)8/h1-2H,(H,7,8)/b3-1-.
What are the key properties of (Z)-2-iodo-4-oxobut-2-enoic acid?
(Z)-2-iodo-4-oxobut-2-enoic acid has a molecular weight of 225.97 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-iodo-4-oxobut-2-enoic acid is sourced from PubChem (CID 151636828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).