CID 144763969

C9H9BN2O — CID 144763969

IUPAC—
SMILES[B]N1CCc2ccc(C)nc2C1=O
InChIInChI=1S/C9H9BN2O/c1-6-2-3-7-4-5-12(10)9(13)8(7)11-6/h2-3H,4-5H2,1H3
InChIKeyUKIHNNUOLQRKNI-UHFFFAOYSA-N
MW172.00 g/mol
LogP0.47
Rot. Bonds

About CID 144763969

CID 144763969 (PubChem CID 144763969) has the molecular formula C9H9BN2O and a molecular weight of 172.00 g/mol.

Molecular Properties

Compound NameCID 144763969
PubChem CID144763969
Molecular FormulaC9H9BN2O
Molecular Weight172.00 g/mol
Exact Mass172.08
IUPAC Name—
SMILES[B]N1CCc2ccc(C)nc2C1=O
InChIInChI=1S/C9H9BN2O/c1-6-2-3-7-4-5-12(10)9(13)8(7)11-6/h2-3H,4-5H2,1H3
InChIKeyUKIHNNUOLQRKNI-UHFFFAOYSA-N
XLogP0.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.00
LogP ≤ 50.47
H-Bond Donors ≤ 50
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 144763969?
The IUPAC name of CID 144763969 (CID 144763969) is not available.
What is the SMILES notation for CID 144763969?
The canonical SMILES for CID 144763969 is [B]N1CCc2ccc(C)nc2C1=O.
What is the InChIKey of CID 144763969?
The InChIKey is UKIHNNUOLQRKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN2O/c1-6-2-3-7-4-5-12(10)9(13)8(7)11-6/h2-3H,4-5H2,1H3.
What are the key properties of CID 144763969?
CID 144763969 has a molecular weight of 172.00 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144763969 is sourced from PubChem (CID 144763969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).