CID 150450689

C3H7BClO — CID 150450689

IUPAC—
SMILESC[B]OCCCl
InChIInChI=1S/C3H7BClO/c1-4-6-3-2-5/h2-3H2,1H3
InChIKeyHNSPYMFZCPTGRC-UHFFFAOYSA-N
MW105.35 g/mol
LogP0.91
Rot. Bonds3

About CID 150450689

CID 150450689 (PubChem CID 150450689) has the molecular formula C3H7BClO and a molecular weight of 105.35 g/mol.

Molecular Properties

Compound NameCID 150450689
PubChem CID150450689
Molecular FormulaC3H7BClO
Molecular Weight105.35 g/mol
Exact Mass105.03
IUPAC Name—
SMILESC[B]OCCCl
InChIInChI=1S/C3H7BClO/c1-4-6-3-2-5/h2-3H2,1H3
InChIKeyHNSPYMFZCPTGRC-UHFFFAOYSA-N
XLogP0.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.35
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 150450689?
The IUPAC name of CID 150450689 (CID 150450689) is not available.
What is the SMILES notation for CID 150450689?
The canonical SMILES for CID 150450689 is C[B]OCCCl.
What is the InChIKey of CID 150450689?
The InChIKey is HNSPYMFZCPTGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BClO/c1-4-6-3-2-5/h2-3H2,1H3.
What are the key properties of CID 150450689?
CID 150450689 has a molecular weight of 105.35 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 150450689 is sourced from PubChem (CID 150450689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).