(3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one

C7H4Br2N2O — CID 86311164

IUPAC(3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one
SMILESO=C1NN=C2C=C(Br)C=C(Br)[C@H]12
InChIInChI=1S/C7H4Br2N2O/c8-3-1-4(9)6-5(2-3)10-11-7(6)12/h1-2,6H,(H,11,12)/t6-/m0/s1
InChIKeyDUHYRIBSNGEFGI-LURJTMIESA-N
MW291.93 g/mol
LogP1.66
Rot. Bonds

About (3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one

(3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one (PubChem CID 86311164) has the molecular formula C7H4Br2N2O and a molecular weight of 291.93 g/mol. Its IUPAC name is (3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one.

Molecular Properties

Compound Name(3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one
PubChem CID86311164
Molecular FormulaC7H4Br2N2O
Molecular Weight291.93 g/mol
Exact Mass289.87
IUPAC Name(3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one
SMILESO=C1NN=C2C=C(Br)C=C(Br)[C@H]12
InChIInChI=1S/C7H4Br2N2O/c8-3-1-4(9)6-5(2-3)10-11-7(6)12/h1-2,6H,(H,11,12)/t6-/m0/s1
InChIKeyDUHYRIBSNGEFGI-LURJTMIESA-N
XLogP1.66
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.93
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-4-methoxy-2,3a-dihydroindazol-3-one
CID 74316003
6-amino-2,3a-dihydroindazol-3-one;hydrochloride
CID 71628826
5-(aminomethyl)-2,3a-dihydroindazol-3-one
CID 76848065
3-methyl-4-(4-methylphenyl)-1,4-dihydropyrazol-5-one
CID 604685
7-bromo-4aH-quinazolin-4-one
CID 71304026
(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646032
N-(3-amino-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
CID 121227549
8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90220800
9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727628
3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one
CID 141259657
7-bromo-4aH-1,5-naphthyridin-2-one
CID 76619277
4-cyano-5-oxo-1,4-dihydropyrazole-3-carbohydrazide
CID 51056842

Frequently Asked Questions

What is the IUPAC name of (3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one?
The IUPAC name of (3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one (CID 86311164) is (3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one.
What is the SMILES notation for (3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one?
The canonical SMILES for (3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one is O=C1NN=C2C=C(Br)C=C(Br)[C@H]12.
What is the InChIKey of (3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one?
The InChIKey is DUHYRIBSNGEFGI-LURJTMIESA-N. The full InChI is InChI=1S/C7H4Br2N2O/c8-3-1-4(9)6-5(2-3)10-11-7(6)12/h1-2,6H,(H,11,12)/t6-/m0/s1.
What are the key properties of (3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one?
(3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one has a molecular weight of 291.93 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one is sourced from PubChem (CID 86311164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).