CID 88957229

C7H6BNO — CID 88957229

IUPAC—
SMILES[B]c1cccc(C(C)=O)n1
InChIInChI=1S/C7H6BNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
InChIKeyGREXIJZCIKFJAC-UHFFFAOYSA-N
MW130.94 g/mol
LogP0.08
Rot. Bonds1

About CID 88957229

CID 88957229 (PubChem CID 88957229) has the molecular formula C7H6BNO and a molecular weight of 130.94 g/mol.

Molecular Properties

Compound NameCID 88957229
PubChem CID88957229
Molecular FormulaC7H6BNO
Molecular Weight130.94 g/mol
Exact Mass131.05
IUPAC Name—
SMILES[B]c1cccc(C(C)=O)n1
InChIInChI=1S/C7H6BNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
InChIKeyGREXIJZCIKFJAC-UHFFFAOYSA-N
XLogP0.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.94
LogP ≤ 50.08
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

2-Acetylpyridine
CID 14286
2-Acetyl-6-methylpyridine
CID 138872
2,6-Diacetylpyridine
CID 70790
Pyridine-2,6-dicarboxamide
CID 854039
2-Acetyl-6-bromopyridine
CID 11298578
2,6-Diformylpyridine
CID 79485
6-Methyl-2-pyridinecarboxaldehyde
CID 70737
3-Dimethylamino-1-(2-pyridyl)prop-2-en-1-one
CID 566993
2,6-Pyridinedicarbonyl dichloride
CID 77335
2-Propionylpyridine
CID 520574
1-(6-Acetyl-4-chloropyridin-2-yl)ethan-1-one
CID 10821768
Bis(6-methyl-2-pyridyl) diketone
CID 81128

Frequently Asked Questions

What is the IUPAC name of CID 88957229?
The IUPAC name of CID 88957229 (CID 88957229) is not available.
What is the SMILES notation for CID 88957229?
The canonical SMILES for CID 88957229 is [B]c1cccc(C(C)=O)n1.
What is the InChIKey of CID 88957229?
The InChIKey is GREXIJZCIKFJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3.
What are the key properties of CID 88957229?
CID 88957229 has a molecular weight of 130.94 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88957229 is sourced from PubChem (CID 88957229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).