1-methyl-3-oxo-2H-indazole-7-carbaldehyde

C9H8N2O2 — CID 105436370

IUPAC1-methyl-3-oxo-2H-indazole-7-carbaldehyde
SMILESCn1[nH]c(=O)c2cccc(C=O)c21
InChIInChI=1S/C9H8N2O2/c1-11-8-6(5-12)3-2-4-7(8)9(13)10-11/h2-5H,1H3,(H,10,13)
InChIKeyFDLRBQCOSRDQPU-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.68
Rot. Bonds1

About 1-methyl-3-oxo-2H-indazole-7-carbaldehyde

1-methyl-3-oxo-2H-indazole-7-carbaldehyde (PubChem CID 105436370) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-methyl-3-oxo-2H-indazole-7-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-oxo-2H-indazole-7-carbaldehyde
PubChem CID105436370
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name1-methyl-3-oxo-2H-indazole-7-carbaldehyde
SMILESCn1[nH]c(=O)c2cccc(C=O)c21
InChIInChI=1S/C9H8N2O2/c1-11-8-6(5-12)3-2-4-7(8)9(13)10-11/h2-5H,1H3,(H,10,13)
InChIKeyFDLRBQCOSRDQPU-UHFFFAOYSA-N
XLogP0.68
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-oxo-2H-indazole-7-carbonitrile
CID 105435392
1-methylindole-3,7-dicarbaldehyde
CID 59731130
1-methyl-3-phenylindazole-7-carbaldehyde
CID 105497737
3-methylbenzimidazole-4-carbaldehyde
CID 82415600
2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde
CID 105472389
1-ethyl-3-methylindazole-7-carbaldehyde
CID 84719161
2,3-dimethylindazole-7-carbaldehyde
CID 84717517
3-(3-formyl-2-methylphenyl)-2-methylbenzaldehyde
CID 86188059
3-bromo-2-methylindazole-7-carbaldehyde
CID 84727881
7-amino-2-methyl-1H-indazol-3-one
CID 83805511
CID 174925205
CID 174925205
naphthalene-1-carbaldehyde;hydroiodide
CID 172736279

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxo-2H-indazole-7-carbaldehyde?
The IUPAC name of 1-methyl-3-oxo-2H-indazole-7-carbaldehyde (CID 105436370) is 1-methyl-3-oxo-2H-indazole-7-carbaldehyde.
What is the SMILES notation for 1-methyl-3-oxo-2H-indazole-7-carbaldehyde?
The canonical SMILES for 1-methyl-3-oxo-2H-indazole-7-carbaldehyde is Cn1[nH]c(=O)c2cccc(C=O)c21.
What is the InChIKey of 1-methyl-3-oxo-2H-indazole-7-carbaldehyde?
The InChIKey is FDLRBQCOSRDQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-11-8-6(5-12)3-2-4-7(8)9(13)10-11/h2-5H,1H3,(H,10,13).
What are the key properties of 1-methyl-3-oxo-2H-indazole-7-carbaldehyde?
1-methyl-3-oxo-2H-indazole-7-carbaldehyde has a molecular weight of 176.18 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxo-2H-indazole-7-carbaldehyde is sourced from PubChem (CID 105436370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).