5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one

C13H11BrN2O — CID 3599354

IUPAC5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESO=C1c2cnn(-c3ccccc3)c2CCC1Br
InChIInChI=1S/C13H11BrN2O/c14-11-6-7-12-10(13(11)17)8-15-16(12)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2
InChIKeyMIYPPKAYULSMQS-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.76
Rot. Bonds1

About 5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one

5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 3599354) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID3599354
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESO=C1c2cnn(-c3ccccc3)c2CCC1Br
InChIInChI=1S/C13H11BrN2O/c14-11-6-7-12-10(13(11)17)8-15-16(12)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2
InChIKeyMIYPPKAYULSMQS-UHFFFAOYSA-N
XLogP2.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.76
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 5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one (CID 3599354) is 5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one is O=C1c2cnn(-c3ccccc3)c2CCC1Br.
What is the InChIKey of 5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is MIYPPKAYULSMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c14-11-6-7-12-10(13(11)17)8-15-16(12)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2.
What are the key properties of 5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one?
5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 291.15 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 3599354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).