CID 59773748

C9H6B3NO — CID 59773748

IUPAC—
SMILES[B]c1cc(C2=NCCO2)cc([B])c1[B]
InChIInChI=1S/C9H6B3NO/c10-6-3-5(4-7(11)8(6)12)9-13-1-2-14-9/h3-4H,1-2H2
InChIKeyFMIGTZGRFLFLPV-UHFFFAOYSA-N
MW176.59 g/mol
LogP-2.16
Rot. Bonds1

About CID 59773748

CID 59773748 (PubChem CID 59773748) has the molecular formula C9H6B3NO and a molecular weight of 176.59 g/mol.

Molecular Properties

Compound NameCID 59773748
PubChem CID59773748
Molecular FormulaC9H6B3NO
Molecular Weight176.59 g/mol
Exact Mass177.07
IUPAC Name—
SMILES[B]c1cc(C2=NCCO2)cc([B])c1[B]
InChIInChI=1S/C9H6B3NO/c10-6-3-5(4-7(11)8(6)12)9-13-1-2-14-9/h3-4H,1-2H2
InChIKeyFMIGTZGRFLFLPV-UHFFFAOYSA-N
XLogP-2.16
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.59
LogP ≤ 5-2.16
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 59773748?
The IUPAC name of CID 59773748 (CID 59773748) is not available.
What is the SMILES notation for CID 59773748?
The canonical SMILES for CID 59773748 is [B]c1cc(C2=NCCO2)cc([B])c1[B].
What is the InChIKey of CID 59773748?
The InChIKey is FMIGTZGRFLFLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6B3NO/c10-6-3-5(4-7(11)8(6)12)9-13-1-2-14-9/h3-4H,1-2H2.
What are the key properties of CID 59773748?
CID 59773748 has a molecular weight of 176.59 g/mol, XLogP of -2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59773748 is sourced from PubChem (CID 59773748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).