7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C7H12BrClN2 — CID 170906088

IUPAC7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESClC1CCC(Br)C2NNCC12
InChIInChI=1S/C7H12BrClN2/c8-5-1-2-6(9)4-3-10-11-7(4)5/h4-7,10-11H,1-3H2
InChIKeyRTSXTMOCFZTPEV-UHFFFAOYSA-N
MW239.54 g/mol
LogP1.24
Rot. Bonds

About 7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 170906088) has the molecular formula C7H12BrClN2 and a molecular weight of 239.54 g/mol. Its IUPAC name is 7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID170906088
Molecular FormulaC7H12BrClN2
Molecular Weight239.54 g/mol
Exact Mass237.99
IUPAC Name7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESClC1CCC(Br)C2NNCC12
InChIInChI=1S/C7H12BrClN2/c8-5-1-2-6(9)4-3-10-11-7(4)5/h4-7,10-11H,1-3H2
InChIKeyRTSXTMOCFZTPEV-UHFFFAOYSA-N
XLogP1.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.54
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibromo-2,6-dichlorocyclododecane
CID 19912716
(1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane
CID 177386229
3,3a,4,5,5a,6,7,8,8a,8b-decahydro-2H-[1,2]oxazolo[5,4-e]indazole
CID 76844613
2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 101060487
1,2,3,4,5,6,7,8,9,10-decabromocyclododecane
CID 175081059
1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine
CID 140544443
1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 140882649
(1S,4S,4aS,8aS)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
CID 101163939
5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide
CID 2776083
1,2,5,6,9,10-hexabromocyclooctadecane
CID 101354867
1-bromo-2-chloro-4-methylidenecyclohexane
CID 91109403
1-chloro-2-cyclopentylcycloheptane
CID 63511633

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 170906088) is 7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is ClC1CCC(Br)C2NNCC12.
What is the InChIKey of 7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is RTSXTMOCFZTPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrClN2/c8-5-1-2-6(9)4-3-10-11-7(4)5/h4-7,10-11H,1-3H2.
What are the key properties of 7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 239.54 g/mol, XLogP of 1.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 170906088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).