chloromethyl acetate;indigane

C3H8ClInO2 — CID 174459723

IUPACchloromethyl acetate;indigane
SMILESCC(=O)OCCl.[InH3]
InChIInChI=1S/C3H5ClO2.In.3H/c1-3(5)6-2-4;;;;/h2H2,1H3;;;;
InChIKeyJYRGXROMMKSTFQ-UHFFFAOYSA-N
MW226.37 g/mol
LogP-0.44
Rot. Bonds1

About chloromethyl acetate;indigane

chloromethyl acetate;indigane (PubChem CID 174459723) has the molecular formula C3H8ClInO2 and a molecular weight of 226.37 g/mol. Its IUPAC name is chloromethyl acetate;indigane.

Molecular Properties

Compound Namechloromethyl acetate;indigane
PubChem CID174459723
Molecular FormulaC3H8ClInO2
Molecular Weight226.37 g/mol
Exact Mass225.93
IUPAC Namechloromethyl acetate;indigane
SMILESCC(=O)OCCl.[InH3]
InChIInChI=1S/C3H5ClO2.In.3H/c1-3(5)6-2-4;;;;/h2H2,1H3;;;;
InChIKeyJYRGXROMMKSTFQ-UHFFFAOYSA-N
XLogP-0.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of chloromethyl acetate;indigane?
The IUPAC name of chloromethyl acetate;indigane (CID 174459723) is chloromethyl acetate;indigane.
What is the SMILES notation for chloromethyl acetate;indigane?
The canonical SMILES for chloromethyl acetate;indigane is CC(=O)OCCl.[InH3].
What is the InChIKey of chloromethyl acetate;indigane?
The InChIKey is JYRGXROMMKSTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO2.In.3H/c1-3(5)6-2-4;;;;/h2H2,1H3;;;;.
What are the key properties of chloromethyl acetate;indigane?
chloromethyl acetate;indigane has a molecular weight of 226.37 g/mol, XLogP of -0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl acetate;indigane is sourced from PubChem (CID 174459723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).