CID 19593698

C4H5BCl3O2 — CID 19593698

IUPAC—
SMILESClC1OCCOC1(Cl)Cl.[B]
InChIInChI=1S/C4H5Cl3O2.B/c5-3-4(6,7)9-2-1-8-3;/h3H,1-2H2;
InChIKeyRCHKNKDTFPZHQK-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.35
Rot. Bonds

About CID 19593698

CID 19593698 (PubChem CID 19593698) has the molecular formula C4H5BCl3O2 and a molecular weight of 202.25 g/mol.

Molecular Properties

Compound NameCID 19593698
PubChem CID19593698
Molecular FormulaC4H5BCl3O2
Molecular Weight202.25 g/mol
Exact Mass200.94
IUPAC Name—
SMILESClC1OCCOC1(Cl)Cl.[B]
InChIInChI=1S/C4H5Cl3O2.B/c5-3-4(6,7)9-2-1-8-3;/h3H,1-2H2;
InChIKeyRCHKNKDTFPZHQK-UHFFFAOYSA-N
XLogP1.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 19593698?
The IUPAC name of CID 19593698 (CID 19593698) is not available.
What is the SMILES notation for CID 19593698?
The canonical SMILES for CID 19593698 is ClC1OCCOC1(Cl)Cl.[B].
What is the InChIKey of CID 19593698?
The InChIKey is RCHKNKDTFPZHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O2.B/c5-3-4(6,7)9-2-1-8-3;/h3H,1-2H2;.
What are the key properties of CID 19593698?
CID 19593698 has a molecular weight of 202.25 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19593698 is sourced from PubChem (CID 19593698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).