(E)-2-chloro-3-hydroxyprop-2-enoic acid

C3H3ClO3 — CID 55302917

IUPAC(E)-2-chloro-3-hydroxyprop-2-enoic acid
SMILESO=C(O)/C(Cl)=C\O
InChIInChI=1S/C3H3ClO3/c4-2(1-5)3(6)7/h1,5H,(H,6,7)/b2-1+
InChIKeyXMMADMVRNXTYCH-OWOJBTEDSA-N
MW122.51 g/mol
LogP0.71
Rot. Bonds1

About (E)-2-chloro-3-hydroxyprop-2-enoic acid

(E)-2-chloro-3-hydroxyprop-2-enoic acid (PubChem CID 55302917) has the molecular formula C3H3ClO3 and a molecular weight of 122.51 g/mol. Its IUPAC name is (E)-2-chloro-3-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-chloro-3-hydroxyprop-2-enoic acid
PubChem CID55302917
Molecular FormulaC3H3ClO3
Molecular Weight122.51 g/mol
Exact Mass121.98
IUPAC Name(E)-2-chloro-3-hydroxyprop-2-enoic acid
SMILESO=C(O)/C(Cl)=C\O
InChIInChI=1S/C3H3ClO3/c4-2(1-5)3(6)7/h1,5H,(H,6,7)/b2-1+
InChIKeyXMMADMVRNXTYCH-OWOJBTEDSA-N
XLogP0.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.51
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dichloroprop-2-enoic acid;hydrochloride
CID 173046582
(Z)-2,4,4-trichlorobut-2-enoic acid
CID 18362144
2,3-dichloroprop-2-enoic acid;ethane-1,2-diol
CID 173459791
(E)-2-chloro-3-cyclopropylprop-2-enoic acid
CID 129220428
2-chlorohexa-2,4-dienoic acid
CID 54548904
(2Z,4E)-2-chlorohexa-2,4-dienoic acid
CID 14647350
(Z)-2-chloro-4-hydroxypent-2-enedioic acid
CID 101007993
2-amino-5-chlorohexa-2,4-dienedioic acid
CID 25203528
(Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid
CID 173451875
1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid
CID 88684480
(Z)-2-fluoro-3-hydroxyprop-2-enoic acid
CID 87646358
bis(carbonochloridic acid);sulfane
CID 172835301

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-3-hydroxyprop-2-enoic acid?
The IUPAC name of (E)-2-chloro-3-hydroxyprop-2-enoic acid (CID 55302917) is (E)-2-chloro-3-hydroxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-chloro-3-hydroxyprop-2-enoic acid?
The canonical SMILES for (E)-2-chloro-3-hydroxyprop-2-enoic acid is O=C(O)/C(Cl)=C\O.
What is the InChIKey of (E)-2-chloro-3-hydroxyprop-2-enoic acid?
The InChIKey is XMMADMVRNXTYCH-OWOJBTEDSA-N. The full InChI is InChI=1S/C3H3ClO3/c4-2(1-5)3(6)7/h1,5H,(H,6,7)/b2-1+.
What are the key properties of (E)-2-chloro-3-hydroxyprop-2-enoic acid?
(E)-2-chloro-3-hydroxyprop-2-enoic acid has a molecular weight of 122.51 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-3-hydroxyprop-2-enoic acid is sourced from PubChem (CID 55302917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).