ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde

C13H24N2O2 — CID 145304553

IUPACethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde
SMILESCC.COC.Cc1[nH]nc2c1CCC(C=O)C2
InChIInChI=1S/C9H12N2O.C2H6O.C2H6/c1-6-8-3-2-7(5-12)4-9(8)11-10-6;1-3-2;1-2/h5,7H,2-4H2,1H3,(H,10,11);1-2H3;1-2H3
InChIKeySHFBYVUYOXVNED-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.31
Rot. Bonds1

About ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde

ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde (PubChem CID 145304553) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde.

Molecular Properties

Compound Nameethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde
PubChem CID145304553
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nameethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde
SMILESCC.COC.Cc1[nH]nc2c1CCC(C=O)C2
InChIInChI=1S/C9H12N2O.C2H6O.C2H6/c1-6-8-3-2-7(5-12)4-9(8)11-10-6;1-3-2;1-2/h5,7H,2-4H2,1H3,(H,10,11);1-2H3;1-2H3
InChIKeySHFBYVUYOXVNED-UHFFFAOYSA-N
XLogP2.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde?
The IUPAC name of ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde (CID 145304553) is ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde.
What is the SMILES notation for ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde?
The canonical SMILES for ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde is CC.COC.Cc1[nH]nc2c1CCC(C=O)C2.
What is the InChIKey of ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde?
The InChIKey is SHFBYVUYOXVNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.C2H6O.C2H6/c1-6-8-3-2-7(5-12)4-9(8)11-10-6;1-3-2;1-2/h5,7H,2-4H2,1H3,(H,10,11);1-2H3;1-2H3.
What are the key properties of ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde?
ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde has a molecular weight of 240.35 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde is sourced from PubChem (CID 145304553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).