CID 90056191

C13H12BrFN2O2 — CID 90056191

IUPAC—
SMILESNC1=NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1
InChIInChI=1S/C13H12BrFN2O2/c14-8-3-7-10(4-9(8)15)18-5-12(1-2-12)13(7)6-19-11(16)17-13/h3-4H,1-2,5-6H2,(H2,16,17)
InChIKeyUFQBEFKDLIPXMN-UHFFFAOYSA-N
MW327.15 g/mol
LogP2.30
Rot. Bonds

About CID 90056191

CID 90056191 (PubChem CID 90056191) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol.

Molecular Properties

Compound NameCID 90056191
PubChem CID90056191
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name—
SMILESNC1=NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1
InChIInChI=1S/C13H12BrFN2O2/c14-8-3-7-10(4-9(8)15)18-5-12(1-2-12)13(7)6-19-11(16)17-13/h3-4H,1-2,5-6H2,(H2,16,17)
InChIKeyUFQBEFKDLIPXMN-UHFFFAOYSA-N
XLogP2.30
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 90056191?
The IUPAC name of CID 90056191 (CID 90056191) is not available.
What is the SMILES notation for CID 90056191?
The canonical SMILES for CID 90056191 is NC1=NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1.
What is the InChIKey of CID 90056191?
The InChIKey is UFQBEFKDLIPXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c14-8-3-7-10(4-9(8)15)18-5-12(1-2-12)13(7)6-19-11(16)17-13/h3-4H,1-2,5-6H2,(H2,16,17).
What are the key properties of CID 90056191?
CID 90056191 has a molecular weight of 327.15 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056191 is sourced from PubChem (CID 90056191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).