1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one

C14H12Cl2N2O — CID 53415414

IUPAC1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2cnn(-c3c(Cl)cccc3Cl)c2C1
InChIInChI=1S/C14H12Cl2N2O/c1-8-5-12-9(13(19)6-8)7-17-18(12)14-10(15)3-2-4-11(14)16/h2-4,7-8H,5-6H2,1H3
InChIKeyFYUBOPKGMXROCQ-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.94
Rot. Bonds1

About 1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one

1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 53415414) has the molecular formula C14H12Cl2N2O and a molecular weight of 295.17 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID53415414
Molecular FormulaC14H12Cl2N2O
Molecular Weight295.17 g/mol
Exact Mass294.03
IUPAC Name1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2cnn(-c3c(Cl)cccc3Cl)c2C1
InChIInChI=1S/C14H12Cl2N2O/c1-8-5-12-9(13(19)6-8)7-17-18(12)14-10(15)3-2-4-11(14)16/h2-4,7-8H,5-6H2,1H3
InChIKeyFYUBOPKGMXROCQ-UHFFFAOYSA-N
XLogP3.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 53415414) is 1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one is CC1CC(=O)c2cnn(-c3c(Cl)cccc3Cl)c2C1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is FYUBOPKGMXROCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O/c1-8-5-12-9(13(19)6-8)7-17-18(12)14-10(15)3-2-4-11(14)16/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 295.17 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 53415414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).