1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate

C15H22N2O4 — CID 158888854

IUPAC1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1=O.O=c1[nH][nH]c2c1CCCC2
InChIInChI=1S/C8H12O3.C7H10N2O/c1-11-8(10)6-4-2-3-5-7(6)9;10-7-5-3-1-2-4-6(5)8-9-7/h6H,2-5H2,1H3;1-4H2,(H2,8,9,10)
InChIKeyJDYTYCRTYGJXKD-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.50
Rot. Bonds1

About 1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate

1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate (PubChem CID 158888854) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate
PubChem CID158888854
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1=O.O=c1[nH][nH]c2c1CCCC2
InChIInChI=1S/C8H12O3.C7H10N2O/c1-11-8(10)6-4-2-3-5-7(6)9;10-7-5-3-1-2-4-6(5)8-9-7/h6H,2-5H2,1H3;1-4H2,(H2,8,9,10)
InChIKeyJDYTYCRTYGJXKD-UHFFFAOYSA-N
XLogP1.50
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate?
The IUPAC name of 1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate (CID 158888854) is 1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for 1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate?
The canonical SMILES for 1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate is COC(=O)C1CCCCC1=O.O=c1[nH][nH]c2c1CCCC2.
What is the InChIKey of 1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate?
The InChIKey is JDYTYCRTYGJXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3.C7H10N2O/c1-11-8(10)6-4-2-3-5-7(6)9;10-7-5-3-1-2-4-6(5)8-9-7/h6H,2-5H2,1H3;1-4H2,(H2,8,9,10).
What are the key properties of 1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate?
1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 158888854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).