2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one

C13H13BrN2O — CID 3745935

IUPAC2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
SMILESO=C1C2CCCCC2=NN1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c14-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)15-16/h5-8,11H,1-4H2
InChIKeyUINWQOBBYXEWBA-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.34
Rot. Bonds1

About 2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one

2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one (PubChem CID 3745935) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
PubChem CID3745935
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
SMILESO=C1C2CCCCC2=NN1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c14-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)15-16/h5-8,11H,1-4H2
InChIKeyUINWQOBBYXEWBA-UHFFFAOYSA-N
XLogP3.34
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one (CID 3745935) is 2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one is O=C1C2CCCCC2=NN1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The InChIKey is UINWQOBBYXEWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)15-16/h5-8,11H,1-4H2.
What are the key properties of 2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one?
2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one has a molecular weight of 293.16 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one is sourced from PubChem (CID 3745935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).