2-chloroprop-2-enoic acid;gallane

C3H6ClGaO2 — CID 173230752

IUPAC2-chloroprop-2-enoic acid;gallane
SMILESC=C(Cl)C(=O)O.[GaH3]
InChIInChI=1S/C3H3ClO2.Ga.3H/c1-2(4)3(5)6;;;;/h1H2,(H,5,6);;;;
InChIKeyCDGGSIYLJMYBTE-UHFFFAOYSA-N
MW179.25 g/mol
LogP-0.36
Rot. Bonds1

About 2-chloroprop-2-enoic acid;gallane

2-chloroprop-2-enoic acid;gallane (PubChem CID 173230752) has the molecular formula C3H6ClGaO2 and a molecular weight of 179.25 g/mol. Its IUPAC name is 2-chloroprop-2-enoic acid;gallane.

Molecular Properties

Compound Name2-chloroprop-2-enoic acid;gallane
PubChem CID173230752
Molecular FormulaC3H6ClGaO2
Molecular Weight179.25 g/mol
Exact Mass177.93
IUPAC Name2-chloroprop-2-enoic acid;gallane
SMILESC=C(Cl)C(=O)O.[GaH3]
InChIInChI=1S/C3H3ClO2.Ga.3H/c1-2(4)3(5)6;;;;/h1H2,(H,5,6);;;;
InChIKeyCDGGSIYLJMYBTE-UHFFFAOYSA-N
XLogP-0.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 5-0.36
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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Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-2-enoic acid;gallane?
The IUPAC name of 2-chloroprop-2-enoic acid;gallane (CID 173230752) is 2-chloroprop-2-enoic acid;gallane.
What is the SMILES notation for 2-chloroprop-2-enoic acid;gallane?
The canonical SMILES for 2-chloroprop-2-enoic acid;gallane is C=C(Cl)C(=O)O.[GaH3].
What is the InChIKey of 2-chloroprop-2-enoic acid;gallane?
The InChIKey is CDGGSIYLJMYBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3ClO2.Ga.3H/c1-2(4)3(5)6;;;;/h1H2,(H,5,6);;;;.
What are the key properties of 2-chloroprop-2-enoic acid;gallane?
2-chloroprop-2-enoic acid;gallane has a molecular weight of 179.25 g/mol, XLogP of -0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-2-enoic acid;gallane is sourced from PubChem (CID 173230752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).