CID 70274883

C9H9BNO — CID 70274883

IUPAC—
SMILES[B]1NC2C(=CC3=CC=CCC32)O1
InChIInChI=1S/C9H9BNO/c1-2-4-7-6(3-1)5-8-9(7)11-10-12-8/h1-3,5,7,9,11H,4H2
InChIKeySXZFHECOWKPICH-UHFFFAOYSA-N
MW157.99 g/mol
LogP0.91
Rot. Bonds

About CID 70274883

CID 70274883 (PubChem CID 70274883) has the molecular formula C9H9BNO and a molecular weight of 157.99 g/mol.

Molecular Properties

Compound NameCID 70274883
PubChem CID70274883
Molecular FormulaC9H9BNO
Molecular Weight157.99 g/mol
Exact Mass158.08
IUPAC Name—
SMILES[B]1NC2C(=CC3=CC=CCC32)O1
InChIInChI=1S/C9H9BNO/c1-2-4-7-6(3-1)5-8-9(7)11-10-12-8/h1-3,5,7,9,11H,4H2
InChIKeySXZFHECOWKPICH-UHFFFAOYSA-N
XLogP0.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.99
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70274883?
The IUPAC name of CID 70274883 (CID 70274883) is not available.
What is the SMILES notation for CID 70274883?
The canonical SMILES for CID 70274883 is [B]1NC2C(=CC3=CC=CCC32)O1.
What is the InChIKey of CID 70274883?
The InChIKey is SXZFHECOWKPICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BNO/c1-2-4-7-6(3-1)5-8-9(7)11-10-12-8/h1-3,5,7,9,11H,4H2.
What are the key properties of CID 70274883?
CID 70274883 has a molecular weight of 157.99 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70274883 is sourced from PubChem (CID 70274883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).