3-chloropropanoic acid;indigane

C3H8ClInO2 — CID 173230746

IUPAC3-chloropropanoic acid;indigane
SMILESO=C(O)CCCl.[InH3]
InChIInChI=1S/C3H5ClO2.In.3H/c4-2-1-3(5)6;;;;/h1-2H2,(H,5,6);;;;
InChIKeyMILOOENFYFRYGD-UHFFFAOYSA-N
MW226.37 g/mol
LogP-0.48
Rot. Bonds2

About 3-chloropropanoic acid;indigane

3-chloropropanoic acid;indigane (PubChem CID 173230746) has the molecular formula C3H8ClInO2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 3-chloropropanoic acid;indigane.

Molecular Properties

Compound Name3-chloropropanoic acid;indigane
PubChem CID173230746
Molecular FormulaC3H8ClInO2
Molecular Weight226.37 g/mol
Exact Mass225.93
IUPAC Name3-chloropropanoic acid;indigane
SMILESO=C(O)CCCl.[InH3]
InChIInChI=1S/C3H5ClO2.In.3H/c4-2-1-3(5)6;;;;/h1-2H2,(H,5,6);;;;
InChIKeyMILOOENFYFRYGD-UHFFFAOYSA-N
XLogP-0.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 175698490

Frequently Asked Questions

What is the IUPAC name of 3-chloropropanoic acid;indigane?
The IUPAC name of 3-chloropropanoic acid;indigane (CID 173230746) is 3-chloropropanoic acid;indigane.
What is the SMILES notation for 3-chloropropanoic acid;indigane?
The canonical SMILES for 3-chloropropanoic acid;indigane is O=C(O)CCCl.[InH3].
What is the InChIKey of 3-chloropropanoic acid;indigane?
The InChIKey is MILOOENFYFRYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO2.In.3H/c4-2-1-3(5)6;;;;/h1-2H2,(H,5,6);;;;.
What are the key properties of 3-chloropropanoic acid;indigane?
3-chloropropanoic acid;indigane has a molecular weight of 226.37 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropanoic acid;indigane is sourced from PubChem (CID 173230746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).