CID 88950552

C9H10BClO2 — CID 88950552

IUPAC—
SMILES[B]Cc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C9H10BClO2/c1-12-8-4-7(11)9(13-2)3-6(8)5-10/h3-4H,5H2,1-2H3
InChIKeyHDLAENIHFUJCPS-UHFFFAOYSA-N
MW196.44 g/mol
LogP2.03
Rot. Bonds3

About CID 88950552

CID 88950552 (PubChem CID 88950552) has the molecular formula C9H10BClO2 and a molecular weight of 196.44 g/mol.

Molecular Properties

Compound NameCID 88950552
PubChem CID88950552
Molecular FormulaC9H10BClO2
Molecular Weight196.44 g/mol
Exact Mass196.05
IUPAC Name—
SMILES[B]Cc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C9H10BClO2/c1-12-8-4-7(11)9(13-2)3-6(8)5-10/h3-4H,5H2,1-2H3
InChIKeyHDLAENIHFUJCPS-UHFFFAOYSA-N
XLogP2.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 84669748
(2-amino-4-chloro-5-methoxyphenyl)methanol
CID 130139409
2-(4-chloro-5-methoxy-2-methylphenyl)ethanamine
CID 59994499
5-chloro-2-(2-hydroxyethyl)-4-methoxyphenol
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2-(2,4-dichloro-5-methoxyphenyl)-N-methylethanamine
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Frequently Asked Questions

What is the IUPAC name of CID 88950552?
The IUPAC name of CID 88950552 (CID 88950552) is not available.
What is the SMILES notation for CID 88950552?
The canonical SMILES for CID 88950552 is [B]Cc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of CID 88950552?
The InChIKey is HDLAENIHFUJCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BClO2/c1-12-8-4-7(11)9(13-2)3-6(8)5-10/h3-4H,5H2,1-2H3.
What are the key properties of CID 88950552?
CID 88950552 has a molecular weight of 196.44 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88950552 is sourced from PubChem (CID 88950552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).