CID 89206680

C13H12BNO — CID 89206680

IUPAC—
SMILES[B]c1cnc(-c2cccc(OC)c2)c(C)c1
InChIInChI=1S/C13H12BNO/c1-9-6-11(14)8-15-13(9)10-4-3-5-12(7-10)16-2/h3-8H,1-2H3
InChIKeyZKQYONUHNVQHHQ-UHFFFAOYSA-N
MW209.06 g/mol
LogP1.86
Rot. Bonds2

About CID 89206680

CID 89206680 (PubChem CID 89206680) has the molecular formula C13H12BNO and a molecular weight of 209.06 g/mol.

Molecular Properties

Compound NameCID 89206680
PubChem CID89206680
Molecular FormulaC13H12BNO
Molecular Weight209.06 g/mol
Exact Mass209.10
IUPAC Name—
SMILES[B]c1cnc(-c2cccc(OC)c2)c(C)c1
InChIInChI=1S/C13H12BNO/c1-9-6-11(14)8-15-13(9)10-4-3-5-12(7-10)16-2/h3-8H,1-2H3
InChIKeyZKQYONUHNVQHHQ-UHFFFAOYSA-N
XLogP1.86
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.06
LogP ≤ 51.86
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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2-(3-methoxyphenyl)-3,5-diphenylpyridine
CID 57041799
2-(3-methoxyphenyl)-5-methylpyrimidine
CID 121432653
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1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
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3,4-bis(3-methoxyphenyl)isoquinoline
CID 177415076
2-(3-methoxyphenyl)-1,4-dimethylbenzene
CID 66641424
5-(3-methoxyphenyl)-2-methyl-1,3-oxazole
CID 67394978
2-(3-methoxyphenyl)-1,3,5-trimethylbenzene
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4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 136955442

Frequently Asked Questions

What is the IUPAC name of CID 89206680?
The IUPAC name of CID 89206680 (CID 89206680) is not available.
What is the SMILES notation for CID 89206680?
The canonical SMILES for CID 89206680 is [B]c1cnc(-c2cccc(OC)c2)c(C)c1.
What is the InChIKey of CID 89206680?
The InChIKey is ZKQYONUHNVQHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO/c1-9-6-11(14)8-15-13(9)10-4-3-5-12(7-10)16-2/h3-8H,1-2H3.
What are the key properties of CID 89206680?
CID 89206680 has a molecular weight of 209.06 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89206680 is sourced from PubChem (CID 89206680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).