CID 174570347

C9H10BClO — CID 174570347

IUPAC—
SMILES[B]c1ccc(OCCC)c(Cl)c1
InChIInChI=1S/C9H10BClO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h3-4,6H,2,5H2,1H3
InChIKeyFLVFTWAVWROKRZ-UHFFFAOYSA-N
MW180.44 g/mol
LogP1.92
Rot. Bonds3

About CID 174570347

CID 174570347 (PubChem CID 174570347) has the molecular formula C9H10BClO and a molecular weight of 180.44 g/mol.

Molecular Properties

Compound NameCID 174570347
PubChem CID174570347
Molecular FormulaC9H10BClO
Molecular Weight180.44 g/mol
Exact Mass180.05
IUPAC Name—
SMILES[B]c1ccc(OCCC)c(Cl)c1
InChIInChI=1S/C9H10BClO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h3-4,6H,2,5H2,1H3
InChIKeyFLVFTWAVWROKRZ-UHFFFAOYSA-N
XLogP1.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174570347?
The IUPAC name of CID 174570347 (CID 174570347) is not available.
What is the SMILES notation for CID 174570347?
The canonical SMILES for CID 174570347 is [B]c1ccc(OCCC)c(Cl)c1.
What is the InChIKey of CID 174570347?
The InChIKey is FLVFTWAVWROKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BClO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h3-4,6H,2,5H2,1H3.
What are the key properties of CID 174570347?
CID 174570347 has a molecular weight of 180.44 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174570347 is sourced from PubChem (CID 174570347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).