CID 171088797

C6H9BN2O — CID 171088797

IUPAC—
SMILES[B]Cc1nn(C)cc1OC
InChIInChI=1S/C6H9BN2O/c1-9-4-6(10-2)5(3-7)8-9/h4H,3H2,1-2H3
InChIKeyCQOZVSRQMGEDEM-UHFFFAOYSA-N
MW135.96 g/mol
LogP0.10
Rot. Bonds2

About CID 171088797

CID 171088797 (PubChem CID 171088797) has the molecular formula C6H9BN2O and a molecular weight of 135.96 g/mol.

Molecular Properties

Compound NameCID 171088797
PubChem CID171088797
Molecular FormulaC6H9BN2O
Molecular Weight135.96 g/mol
Exact Mass136.08
IUPAC Name—
SMILES[B]Cc1nn(C)cc1OC
InChIInChI=1S/C6H9BN2O/c1-9-4-6(10-2)5(3-7)8-9/h4H,3H2,1-2H3
InChIKeyCQOZVSRQMGEDEM-UHFFFAOYSA-N
XLogP0.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.96
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-methyl-3-propan-2-ylpyrazole
CID 163957841
1-(3-ethyl-1-methylpyrazol-4-yl)-2-(2-methoxyphenyl)ethanamine
CID 102812078
[4,5-dimethoxy-2-(1-methyl-3-propylpyrazol-4-yl)phenyl]methanamine
CID 66009735
4-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 107462452
3-ethyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-methylpyrazol-4-amine
CID 103932597
3-ethyl-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-1-methylpyrazol-4-amine
CID 103932487
2-methoxy-5-(1-methyl-3-propylpyrazol-4-yl)aniline
CID 66009525
3-ethyl-4-(4-methoxyphenyl)-1-methylpyrazole
CID 70834828
6-methoxy-2,5-dimethylindazole
CID 162433035
methyl 3-(3-ethyl-1-methylpyrazol-4-yl)-3-hydroxy-2-methylpropanoate
CID 112671090
N-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]-3-ethyl-1-methylpyrazol-4-amine
CID 136571896
3-[2-(4-methoxyphenyl)ethyl]-1,4-dimethylpyrazole
CID 155131154

Frequently Asked Questions

What is the IUPAC name of CID 171088797?
The IUPAC name of CID 171088797 (CID 171088797) is not available.
What is the SMILES notation for CID 171088797?
The canonical SMILES for CID 171088797 is [B]Cc1nn(C)cc1OC.
What is the InChIKey of CID 171088797?
The InChIKey is CQOZVSRQMGEDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN2O/c1-9-4-6(10-2)5(3-7)8-9/h4H,3H2,1-2H3.
What are the key properties of CID 171088797?
CID 171088797 has a molecular weight of 135.96 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171088797 is sourced from PubChem (CID 171088797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).