CID 172512781

C3H3ClO2 — CID 172512781

IUPAC—
SMILES[CH]C(=O)OCCl
InChIInChI=1S/C3H3ClO2/c1-3(5)6-2-4/h1H,2H2
InChIKeyMNULZJCJHVQWTP-UHFFFAOYSA-N
MW106.51 g/mol
LogP0.44
Rot. Bonds1

About CID 172512781

CID 172512781 (PubChem CID 172512781) has the molecular formula C3H3ClO2 and a molecular weight of 106.51 g/mol.

Molecular Properties

Compound NameCID 172512781
PubChem CID172512781
Molecular FormulaC3H3ClO2
Molecular Weight106.51 g/mol
Exact Mass105.98
IUPAC Name—
SMILES[CH]C(=O)OCCl
InChIInChI=1S/C3H3ClO2/c1-3(5)6-2-4/h1H,2H2
InChIKeyMNULZJCJHVQWTP-UHFFFAOYSA-N
XLogP0.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.51
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172512781?
The IUPAC name of CID 172512781 (CID 172512781) is not available.
What is the SMILES notation for CID 172512781?
The canonical SMILES for CID 172512781 is [CH]C(=O)OCCl.
What is the InChIKey of CID 172512781?
The InChIKey is MNULZJCJHVQWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3ClO2/c1-3(5)6-2-4/h1H,2H2.
What are the key properties of CID 172512781?
CID 172512781 has a molecular weight of 106.51 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 CID 172512781 is sourced from PubChem (CID 172512781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).