6-bromo-4-methoxy-2,3a-dihydroindazol-3-one

C8H7BrN2O2 — CID 74316003

IUPAC6-bromo-4-methoxy-2,3a-dihydroindazol-3-one
SMILESCOC1=CC(Br)=CC2=NNC(=O)C12
InChIInChI=1S/C8H7BrN2O2/c1-13-6-3-4(9)2-5-7(6)8(12)11-10-5/h2-3,7H,1H3,(H,11,12)
InChIKeyOBTUNHCFRNOBER-UHFFFAOYSA-N
MW243.06 g/mol
LogP0.91
Rot. Bonds1

About 6-bromo-4-methoxy-2,3a-dihydroindazol-3-one

6-bromo-4-methoxy-2,3a-dihydroindazol-3-one (PubChem CID 74316003) has the molecular formula C8H7BrN2O2 and a molecular weight of 243.06 g/mol. Its IUPAC name is 6-bromo-4-methoxy-2,3a-dihydroindazol-3-one.

Molecular Properties

Compound Name6-bromo-4-methoxy-2,3a-dihydroindazol-3-one
PubChem CID74316003
Molecular FormulaC8H7BrN2O2
Molecular Weight243.06 g/mol
Exact Mass241.97
IUPAC Name6-bromo-4-methoxy-2,3a-dihydroindazol-3-one
SMILESCOC1=CC(Br)=CC2=NNC(=O)C12
InChIInChI=1S/C8H7BrN2O2/c1-13-6-3-4(9)2-5-7(6)8(12)11-10-5/h2-3,7H,1H3,(H,11,12)
InChIKeyOBTUNHCFRNOBER-UHFFFAOYSA-N
XLogP0.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one
CID 86311164
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CID 175887703
3-methyl-4-(4-methylphenyl)-1,4-dihydropyrazol-5-one
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(2S)-3-methoxy-2-methyl-1,2-dihydropyrrol-5-one
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5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde
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3-(aminomethyl)-4-methoxy-6-methyl-3H-pyridin-2-one
CID 130120273
3,4-bis(2,4-dimethylphenyl)-1,4-dihydropyrazol-5-one
CID 175325758
3-methoxy-4-methylcyclopent-2-en-1-one
CID 574103
N-(3-amino-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
CID 121227549
7,8-dimethoxy-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazin-3-one
CID 10377246
(4R,5R)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
CID 130912072
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CID 581132

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methoxy-2,3a-dihydroindazol-3-one?
The IUPAC name of 6-bromo-4-methoxy-2,3a-dihydroindazol-3-one (CID 74316003) is 6-bromo-4-methoxy-2,3a-dihydroindazol-3-one.
What is the SMILES notation for 6-bromo-4-methoxy-2,3a-dihydroindazol-3-one?
The canonical SMILES for 6-bromo-4-methoxy-2,3a-dihydroindazol-3-one is COC1=CC(Br)=CC2=NNC(=O)C12.
What is the InChIKey of 6-bromo-4-methoxy-2,3a-dihydroindazol-3-one?
The InChIKey is OBTUNHCFRNOBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2/c1-13-6-3-4(9)2-5-7(6)8(12)11-10-5/h2-3,7H,1H3,(H,11,12).
What are the key properties of 6-bromo-4-methoxy-2,3a-dihydroindazol-3-one?
6-bromo-4-methoxy-2,3a-dihydroindazol-3-one has a molecular weight of 243.06 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methoxy-2,3a-dihydroindazol-3-one is sourced from PubChem (CID 74316003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).