CID 88999359

C12H9BCl2FN3O — CID 88999359

IUPAC—
SMILES[B]c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)n1
InChIInChI=1S/C12H9BCl2FN3O/c1-5(9-6(14)2-3-7(16)10(9)15)20-12-11(17)18-4-8(13)19-12/h2-5H,1H3,(H2,17,18)
InChIKeyKAXZHEFPZOHTCZ-UHFFFAOYSA-N
MW311.94 g/mol
LogP2.44
Rot. Bonds3

About CID 88999359

CID 88999359 (PubChem CID 88999359) has the molecular formula C12H9BCl2FN3O and a molecular weight of 311.94 g/mol.

Molecular Properties

Compound NameCID 88999359
PubChem CID88999359
Molecular FormulaC12H9BCl2FN3O
Molecular Weight311.94 g/mol
Exact Mass311.02
IUPAC Name—
SMILES[B]c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)n1
InChIInChI=1S/C12H9BCl2FN3O/c1-5(9-6(14)2-3-7(16)10(9)15)20-12-11(17)18-4-8(13)19-12/h2-5H,1H3,(H2,17,18)
InChIKeyKAXZHEFPZOHTCZ-UHFFFAOYSA-N
XLogP2.44
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.94
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88999359?
The IUPAC name of CID 88999359 (CID 88999359) is not available.
What is the SMILES notation for CID 88999359?
The canonical SMILES for CID 88999359 is [B]c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)n1.
What is the InChIKey of CID 88999359?
The InChIKey is KAXZHEFPZOHTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BCl2FN3O/c1-5(9-6(14)2-3-7(16)10(9)15)20-12-11(17)18-4-8(13)19-12/h2-5H,1H3,(H2,17,18).
What are the key properties of CID 88999359?
CID 88999359 has a molecular weight of 311.94 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88999359 is sourced from PubChem (CID 88999359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).