CID 89090998

C9H16BN2O2 — CID 89090998

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cn[nH]c1
InChIInChI=1S/C9H16BN2O2/c1-8(2,13)9(3,4)14-10-7-5-11-12-6-7/h5-6,13H,1-4H3,(H,11,12)
InChIKeyDIPUCSDUIVIYLF-UHFFFAOYSA-N
MW195.05 g/mol
LogP0.22
Rot. Bonds4

About CID 89090998

CID 89090998 (PubChem CID 89090998) has the molecular formula C9H16BN2O2 and a molecular weight of 195.05 g/mol.

Molecular Properties

Compound NameCID 89090998
PubChem CID89090998
Molecular FormulaC9H16BN2O2
Molecular Weight195.05 g/mol
Exact Mass195.13
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cn[nH]c1
InChIInChI=1S/C9H16BN2O2/c1-8(2,13)9(3,4)14-10-7-5-11-12-6-7/h5-6,13H,1-4H3,(H,11,12)
InChIKeyDIPUCSDUIVIYLF-UHFFFAOYSA-N
XLogP0.22
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.05
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2774010
4-Methylpyrazole-5-boronic acid pinacol ester
CID 72213458
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 146157884
4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole hydrochloride
CID 145710672
4-Fluoropyrazole-5-boronic acid pinacol ester
CID 72213459
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-4-yl)borinic acid
CID 45789754
Pyrazole-5-boronic acid pinacol ester
CID 51358414
3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid
CID 66922965
(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboronic acid;1H-pyrazole
CID 68475284
boric acid;2,3-dimethylbutane-2,3-diol;1H-pyrazole
CID 68475286
2,3-dimethylbutane-2,3-diol;1H-pyrazol-4-yloxyboronic acid
CID 68476467
1H-Pyrazole, 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-
CID 68636383

Frequently Asked Questions

What is the IUPAC name of CID 89090998?
The IUPAC name of CID 89090998 (CID 89090998) is not available.
What is the SMILES notation for CID 89090998?
The canonical SMILES for CID 89090998 is CC(C)(O)C(C)(C)O[B]c1cn[nH]c1.
What is the InChIKey of CID 89090998?
The InChIKey is DIPUCSDUIVIYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BN2O2/c1-8(2,13)9(3,4)14-10-7-5-11-12-6-7/h5-6,13H,1-4H3,(H,11,12).
What are the key properties of CID 89090998?
CID 89090998 has a molecular weight of 195.05 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89090998 is sourced from PubChem (CID 89090998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).