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

C12H22N2O — CID 145304489

IUPACacetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole
SMILESCC.CC=O.Cc1[nH]nc2c1CCCC2
InChIInChI=1S/C8H12N2.C2H4O.C2H6/c1-6-7-4-2-3-5-8(7)10-9-6;1-2-3;1-2/h2-5H2,1H3,(H,9,10);2H,1H3;1-2H3
InChIKeyCYPUBQIRTUXEDV-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.83
Rot. Bonds

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

acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole (PubChem CID 145304489) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole.

Molecular Properties

Compound Nameacetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole
PubChem CID145304489
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Nameacetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole
SMILESCC.CC=O.Cc1[nH]nc2c1CCCC2
InChIInChI=1S/C8H12N2.C2H4O.C2H6/c1-6-7-4-2-3-5-8(7)10-9-6;1-2-3;1-2/h2-5H2,1H3,(H,9,10);2H,1H3;1-2H3
InChIKeyCYPUBQIRTUXEDV-UHFFFAOYSA-N
XLogP2.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole?
The IUPAC name of acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole (CID 145304489) is acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole.
What is the SMILES notation for acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole?
The canonical SMILES for acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole is CC.CC=O.Cc1[nH]nc2c1CCCC2.
What is the InChIKey of acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole?
The InChIKey is CYPUBQIRTUXEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C2H4O.C2H6/c1-6-7-4-2-3-5-8(7)10-9-6;1-2-3;1-2/h2-5H2,1H3,(H,9,10);2H,1H3;1-2H3.
What are the key properties of acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole?
acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole has a molecular weight of 210.32 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole is sourced from PubChem (CID 145304489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).