CID 176997123

C12H12BNO2 — CID 176997123

IUPAC—
SMILES[B]c1ccc2ccn(CCOC)c(=O)c2c1
InChIInChI=1S/C12H12BNO2/c1-16-7-6-14-5-4-9-2-3-10(13)8-11(9)12(14)15/h2-5,8H,6-7H2,1H3
InChIKeyHCGOOHQUZSCHPD-UHFFFAOYSA-N
MW213.05 g/mol
LogP0.44
Rot. Bonds3

About CID 176997123

CID 176997123 (PubChem CID 176997123) has the molecular formula C12H12BNO2 and a molecular weight of 213.05 g/mol.

Molecular Properties

Compound NameCID 176997123
PubChem CID176997123
Molecular FormulaC12H12BNO2
Molecular Weight213.05 g/mol
Exact Mass213.10
IUPAC Name—
SMILES[B]c1ccc2ccn(CCOC)c(=O)c2c1
InChIInChI=1S/C12H12BNO2/c1-16-7-6-14-5-4-9-2-3-10(13)8-11(9)12(14)15/h2-5,8H,6-7H2,1H3
InChIKeyHCGOOHQUZSCHPD-UHFFFAOYSA-N
XLogP0.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.05
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 176997123?
The IUPAC name of CID 176997123 (CID 176997123) is not available.
What is the SMILES notation for CID 176997123?
The canonical SMILES for CID 176997123 is [B]c1ccc2ccn(CCOC)c(=O)c2c1.
What is the InChIKey of CID 176997123?
The InChIKey is HCGOOHQUZSCHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BNO2/c1-16-7-6-14-5-4-9-2-3-10(13)8-11(9)12(14)15/h2-5,8H,6-7H2,1H3.
What are the key properties of CID 176997123?
CID 176997123 has a molecular weight of 213.05 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176997123 is sourced from PubChem (CID 176997123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).