CID 59073953

C7H6BO2 — CID 59073953

IUPAC—
SMILESO=Cc1cccc([B]O)c1
InChIInChI=1S/C7H6BO2/c9-5-6-2-1-3-7(4-6)8-10/h1-5,10H
InChIKeyTWJCSTUMPDHUQL-UHFFFAOYSA-N
MW132.93 g/mol
LogP-0.26
Rot. Bonds2

About CID 59073953

CID 59073953 (PubChem CID 59073953) has the molecular formula C7H6BO2 and a molecular weight of 132.93 g/mol.

Molecular Properties

Compound NameCID 59073953
PubChem CID59073953
Molecular FormulaC7H6BO2
Molecular Weight132.93 g/mol
Exact Mass133.05
IUPAC Name—
SMILESO=Cc1cccc([B]O)c1
InChIInChI=1S/C7H6BO2/c9-5-6-2-1-3-7(4-6)8-10/h1-5,10H
InChIKeyTWJCSTUMPDHUQL-UHFFFAOYSA-N
XLogP-0.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.93
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 151831410
CID 151831410
benzene-1,3-dicarbaldehyde;ethane
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CID 134861589
CID 134861589
3-[1-(3-formylphenyl)ethenyl]benzaldehyde
CID 86226785
3-hydroxybenzaldehyde;methoxymethane
CID 163225851
3-formylbenzoyl iodide
CID 88830571
benzene-1,3-dicarbaldehyde;tetrakis(1H-pyrrole)
CID 174923777
3-bromobenzaldehyde;hydrobromide
CID 87841856
3-formylbenzoic acid;methanol
CID 142242456
bis(3-formylphenyl) oxalate
CID 10968521
3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzaldehyde
CID 59310574

Frequently Asked Questions

What is the IUPAC name of CID 59073953?
The IUPAC name of CID 59073953 (CID 59073953) is not available.
What is the SMILES notation for CID 59073953?
The canonical SMILES for CID 59073953 is O=Cc1cccc([B]O)c1.
What is the InChIKey of CID 59073953?
The InChIKey is TWJCSTUMPDHUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BO2/c9-5-6-2-1-3-7(4-6)8-10/h1-5,10H.
What are the key properties of CID 59073953?
CID 59073953 has a molecular weight of 132.93 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59073953 is sourced from PubChem (CID 59073953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).