CID 88950303

C8H11BN2O — CID 88950303

IUPAC—
SMILES[B]c1ccnn1C1CCCCO1
InChIInChI=1S/C8H11BN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2
InChIKeyQPCGJUCRGBGILR-UHFFFAOYSA-N
MW162.00 g/mol
LogP0.38
Rot. Bonds1

About CID 88950303

CID 88950303 (PubChem CID 88950303) has the molecular formula C8H11BN2O and a molecular weight of 162.00 g/mol.

Molecular Properties

Compound NameCID 88950303
PubChem CID88950303
Molecular FormulaC8H11BN2O
Molecular Weight162.00 g/mol
Exact Mass162.10
IUPAC Name—
SMILES[B]c1ccnn1C1CCCCO1
InChIInChI=1S/C8H11BN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2
InChIKeyQPCGJUCRGBGILR-UHFFFAOYSA-N
XLogP0.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.00
LogP ≤ 50.38
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

2-[(2S)-oxan-2-yl]pyrazole-3-carbonitrile
CID 129410450
4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677649
ethyl-dimethyl-[2-(oxan-2-yl)pyrazol-3-yl]-λ4-sulfane
CID 153353020
3-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 170984356
1-[(2S)-oxan-2-yl]indazole
CID 124562379
5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole
CID 170984358
2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline
CID 159173812
4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile
CID 67172757
4-fluoro-2-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 126607358
2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677650
1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 131697629
7-bromo-1-(oxan-2-yl)pyrazolo[4,3-b]pyridine
CID 121228983

Frequently Asked Questions

What is the IUPAC name of CID 88950303?
The IUPAC name of CID 88950303 (CID 88950303) is not available.
What is the SMILES notation for CID 88950303?
The canonical SMILES for CID 88950303 is [B]c1ccnn1C1CCCCO1.
What is the InChIKey of CID 88950303?
The InChIKey is QPCGJUCRGBGILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2.
What are the key properties of CID 88950303?
CID 88950303 has a molecular weight of 162.00 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88950303 is sourced from PubChem (CID 88950303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).