CID 88886091

C13H12BN3O4 — CID 88886091

IUPAC—
SMILES[B]c1ccc([N+](=O)[O-])c(Nc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C13H12BN3O4/c1-20-9-5-8(6-10(7-9)21-2)15-13-11(17(18)19)3-4-12(14)16-13/h3-7H,1-2H3,(H,15,16)
InChIKeyYPQLDSCMPMWULT-UHFFFAOYSA-N
MW285.07 g/mol
LogP1.54
Rot. Bonds5

About CID 88886091

CID 88886091 (PubChem CID 88886091) has the molecular formula C13H12BN3O4 and a molecular weight of 285.07 g/mol.

Molecular Properties

Compound NameCID 88886091
PubChem CID88886091
Molecular FormulaC13H12BN3O4
Molecular Weight285.07 g/mol
Exact Mass285.09
IUPAC Name—
SMILES[B]c1ccc([N+](=O)[O-])c(Nc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C13H12BN3O4/c1-20-9-5-8(6-10(7-9)21-2)15-13-11(17(18)19)3-4-12(14)16-13/h3-7H,1-2H3,(H,15,16)
InChIKeyYPQLDSCMPMWULT-UHFFFAOYSA-N
XLogP1.54
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.07
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88886091?
The IUPAC name of CID 88886091 (CID 88886091) is not available.
What is the SMILES notation for CID 88886091?
The canonical SMILES for CID 88886091 is [B]c1ccc([N+](=O)[O-])c(Nc2cc(OC)cc(OC)c2)n1.
What is the InChIKey of CID 88886091?
The InChIKey is YPQLDSCMPMWULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BN3O4/c1-20-9-5-8(6-10(7-9)21-2)15-13-11(17(18)19)3-4-12(14)16-13/h3-7H,1-2H3,(H,15,16).
What are the key properties of CID 88886091?
CID 88886091 has a molecular weight of 285.07 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88886091 is sourced from PubChem (CID 88886091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).