1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one

C12H16N2O2 — CID 749823

IUPAC1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCC(=O)n1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C12H16N2O2/c1-7-11-9(14(13-7)8(2)15)5-12(3,4)6-10(11)16/h5-6H2,1-4H3
InChIKeySCMJXYGEGGJBTD-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.01
Rot. Bonds

About 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one

1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 749823) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID749823
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCC(=O)n1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C12H16N2O2/c1-7-11-9(14(13-7)8(2)15)5-12(3,4)6-10(11)16/h5-6H2,1-4H3
InChIKeySCMJXYGEGGJBTD-UHFFFAOYSA-N
XLogP2.01
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 749823) is 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one is CC(=O)n1nc(C)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is SCMJXYGEGGJBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7-11-9(14(13-7)8(2)15)5-12(3,4)6-10(11)16/h5-6H2,1-4H3.
What are the key properties of 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 220.27 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 749823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).