CID 58769397

C9H8B4O — CID 58769397

IUPAC—
SMILES[B]c1c([B])c(COC)c([B])c([B])c1C
InChIInChI=1S/C9H8B4O/c1-4-6(10)8(12)5(3-14-2)9(13)7(4)11/h3H2,1-2H3
InChIKeyYZBIJUDXONEAGD-UHFFFAOYSA-N
MW175.41 g/mol
LogP-2.68
Rot. Bonds2

About CID 58769397

CID 58769397 (PubChem CID 58769397) has the molecular formula C9H8B4O and a molecular weight of 175.41 g/mol.

Molecular Properties

Compound NameCID 58769397
PubChem CID58769397
Molecular FormulaC9H8B4O
Molecular Weight175.41 g/mol
Exact Mass176.09
IUPAC Name—
SMILES[B]c1c([B])c(COC)c([B])c([B])c1C
InChIInChI=1S/C9H8B4O/c1-4-6(10)8(12)5(3-14-2)9(13)7(4)11/h3H2,1-2H3
InChIKeyYZBIJUDXONEAGD-UHFFFAOYSA-N
XLogP-2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.41
LogP ≤ 5-2.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-[4-(methoxymethyl)-2,3,5,6-tetramethylphenyl]ethanol
CID 605416
1,3-dimethoxy-2-(methoxymethyl)benzene
CID 86183606
1-chloro-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932279
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
4-bromo-2-(methoxymethyl)-3-methylphenol
CID 21099368
1-methoxy-4-(methoxymethyl)-2,3-dimethylnaphthalene
CID 90738504
1-(2,2-dimethylcyclopropyl)-4-methoxy-2-(methoxymethyl)-3-methylbenzene
CID 175297851
2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid
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methane;1-(methoxymethyl)-4-methylbenzene
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Frequently Asked Questions

What is the IUPAC name of CID 58769397?
The IUPAC name of CID 58769397 (CID 58769397) is not available.
What is the SMILES notation for CID 58769397?
The canonical SMILES for CID 58769397 is [B]c1c([B])c(COC)c([B])c([B])c1C.
What is the InChIKey of CID 58769397?
The InChIKey is YZBIJUDXONEAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8B4O/c1-4-6(10)8(12)5(3-14-2)9(13)7(4)11/h3H2,1-2H3.
What are the key properties of CID 58769397?
CID 58769397 has a molecular weight of 175.41 g/mol, XLogP of -2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58769397 is sourced from PubChem (CID 58769397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).