2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone

C16H13BrF2N2O — CID 145182731

IUPAC2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone
SMILESO=C(CBr)C1CCCc2cc(-c3c(F)cccc3F)nnc21
InChIInChI=1S/C16H13BrF2N2O/c17-8-14(22)10-4-1-3-9-7-13(20-21-16(9)10)15-11(18)5-2-6-12(15)19/h2,5-7,10H,1,3-4,8H2
InChIKeyAUQAANUSIKWBCB-UHFFFAOYSA-N
MW367.19 g/mol
LogP3.81
Rot. Bonds3

About 2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone

2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone (PubChem CID 145182731) has the molecular formula C16H13BrF2N2O and a molecular weight of 367.19 g/mol. Its IUPAC name is 2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone
PubChem CID145182731
Molecular FormulaC16H13BrF2N2O
Molecular Weight367.19 g/mol
Exact Mass366.02
IUPAC Name2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone
SMILESO=C(CBr)C1CCCc2cc(-c3c(F)cccc3F)nnc21
InChIInChI=1S/C16H13BrF2N2O/c17-8-14(22)10-4-1-3-9-7-13(20-21-16(9)10)15-11(18)5-2-6-12(15)19/h2,5-7,10H,1,3-4,8H2
InChIKeyAUQAANUSIKWBCB-UHFFFAOYSA-N
XLogP3.81
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone?
The IUPAC name of 2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone (CID 145182731) is 2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone is O=C(CBr)C1CCCc2cc(-c3c(F)cccc3F)nnc21.
What is the InChIKey of 2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone?
The InChIKey is AUQAANUSIKWBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N2O/c17-8-14(22)10-4-1-3-9-7-13(20-21-16(9)10)15-11(18)5-2-6-12(15)19/h2,5-7,10H,1,3-4,8H2.
What are the key properties of 2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone?
2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone has a molecular weight of 367.19 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone is sourced from PubChem (CID 145182731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).