CID 87113036

C10H9BClN3O2 — CID 87113036

IUPAC—
SMILES[B]c1cc2nc(C)c(CC(=O)OC)c(Cl)n2n1
InChIInChI=1S/C10H9BClN3O2/c1-5-6(3-9(16)17-2)10(12)15-8(13-5)4-7(11)14-15/h4H,3H2,1-2H3
InChIKeyCSHNUKKINOTTDA-UHFFFAOYSA-N
MW249.47 g/mol
LogP0.20
Rot. Bonds2

About CID 87113036

CID 87113036 (PubChem CID 87113036) has the molecular formula C10H9BClN3O2 and a molecular weight of 249.47 g/mol.

Molecular Properties

Compound NameCID 87113036
PubChem CID87113036
Molecular FormulaC10H9BClN3O2
Molecular Weight249.47 g/mol
Exact Mass249.05
IUPAC Name—
SMILES[B]c1cc2nc(C)c(CC(=O)OC)c(Cl)n2n1
InChIInChI=1S/C10H9BClN3O2/c1-5-6(3-9(16)17-2)10(12)15-8(13-5)4-7(11)14-15/h4H,3H2,1-2H3
InChIKeyCSHNUKKINOTTDA-UHFFFAOYSA-N
XLogP0.20
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.47
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 87113036?
The IUPAC name of CID 87113036 (CID 87113036) is not available.
What is the SMILES notation for CID 87113036?
The canonical SMILES for CID 87113036 is [B]c1cc2nc(C)c(CC(=O)OC)c(Cl)n2n1.
What is the InChIKey of CID 87113036?
The InChIKey is CSHNUKKINOTTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BClN3O2/c1-5-6(3-9(16)17-2)10(12)15-8(13-5)4-7(11)14-15/h4H,3H2,1-2H3.
What are the key properties of CID 87113036?
CID 87113036 has a molecular weight of 249.47 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87113036 is sourced from PubChem (CID 87113036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).