3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile

C13H16BrN3O — CID 162652153

IUPAC3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile
SMILESCc1nn(CCC#N)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C13H16BrN3O/c1-8-10-9(18)7-13(2,3)12(14)11(10)17(16-8)6-4-5-15/h12H,4,6-7H2,1-3H3
InChIKeyCYYUCAJWTUCNBH-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.15
Rot. Bonds2

About 3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile

3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile (PubChem CID 162652153) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile
PubChem CID162652153
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile
SMILESCc1nn(CCC#N)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C13H16BrN3O/c1-8-10-9(18)7-13(2,3)12(14)11(10)17(16-8)6-4-5-15/h12H,4,6-7H2,1-3H3
InChIKeyCYYUCAJWTUCNBH-UHFFFAOYSA-N
XLogP3.15
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile?
The IUPAC name of 3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile (CID 162652153) is 3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile?
The canonical SMILES for 3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile is Cc1nn(CCC#N)c2c1C(=O)CC(C)(C)C2Br.
What is the InChIKey of 3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile?
The InChIKey is CYYUCAJWTUCNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-8-10-9(18)7-13(2,3)12(14)11(10)17(16-8)6-4-5-15/h12H,4,6-7H2,1-3H3.
What are the key properties of 3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile?
3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile has a molecular weight of 310.20 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)propanenitrile is sourced from PubChem (CID 162652153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).