CID 175360546

C9H10BO3 — CID 175360546

IUPAC—
SMILESC=CO[B]Oc1ccccc1OC
InChIInChI=1S/C9H10BO3/c1-3-12-10-13-9-7-5-4-6-8(9)11-2/h3-7H,1H2,2H3
InChIKeyXJIODKZWUASJPL-UHFFFAOYSA-N
MW176.99 g/mol
LogP1.77
Rot. Bonds5

About CID 175360546

CID 175360546 (PubChem CID 175360546) has the molecular formula C9H10BO3 and a molecular weight of 176.99 g/mol.

Molecular Properties

Compound NameCID 175360546
PubChem CID175360546
Molecular FormulaC9H10BO3
Molecular Weight176.99 g/mol
Exact Mass177.07
IUPAC Name—
SMILESC=CO[B]Oc1ccccc1OC
InChIInChI=1S/C9H10BO3/c1-3-12-10-13-9-7-5-4-6-8(9)11-2/h3-7H,1H2,2H3
InChIKeyXJIODKZWUASJPL-UHFFFAOYSA-N
XLogP1.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.99
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 66584049
CID 66584049
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CID 123413169
1,2-dimethoxybenzene;propanal
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1-(chloromethoxy)-2-methoxybenzene
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1-ethenyl-2-(2-methoxyphenyl)benzene
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Frequently Asked Questions

What is the IUPAC name of CID 175360546?
The IUPAC name of CID 175360546 (CID 175360546) is not available.
What is the SMILES notation for CID 175360546?
The canonical SMILES for CID 175360546 is C=CO[B]Oc1ccccc1OC.
What is the InChIKey of CID 175360546?
The InChIKey is XJIODKZWUASJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BO3/c1-3-12-10-13-9-7-5-4-6-8(9)11-2/h3-7H,1H2,2H3.
What are the key properties of CID 175360546?
CID 175360546 has a molecular weight of 176.99 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175360546 is sourced from PubChem (CID 175360546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).