CID 177022453

C10H9BN2O — CID 177022453

IUPAC—
SMILES[B]Cc1cnc2cc(C)c(=O)[nH]c2c1
InChIInChI=1S/C10H9BN2O/c1-6-2-8-9(13-10(6)14)3-7(4-11)5-12-8/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyJAVLSHRFCJXXIG-UHFFFAOYSA-N
MW184.01 g/mol
LogP0.90
Rot. Bonds1

About CID 177022453

CID 177022453 (PubChem CID 177022453) has the molecular formula C10H9BN2O and a molecular weight of 184.01 g/mol.

Molecular Properties

Compound NameCID 177022453
PubChem CID177022453
Molecular FormulaC10H9BN2O
Molecular Weight184.01 g/mol
Exact Mass184.08
IUPAC Name—
SMILES[B]Cc1cnc2cc(C)c(=O)[nH]c2c1
InChIInChI=1S/C10H9BN2O/c1-6-2-8-9(13-10(6)14)3-7(4-11)5-12-8/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyJAVLSHRFCJXXIG-UHFFFAOYSA-N
XLogP0.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.01
LogP ≤ 50.90
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 177022453?
The IUPAC name of CID 177022453 (CID 177022453) is not available.
What is the SMILES notation for CID 177022453?
The canonical SMILES for CID 177022453 is [B]Cc1cnc2cc(C)c(=O)[nH]c2c1.
What is the InChIKey of CID 177022453?
The InChIKey is JAVLSHRFCJXXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BN2O/c1-6-2-8-9(13-10(6)14)3-7(4-11)5-12-8/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of CID 177022453?
CID 177022453 has a molecular weight of 184.01 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177022453 is sourced from PubChem (CID 177022453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).