3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione

C19H20N2O3 — CID 171836172

IUPAC3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione
SMILESCc1ccc(O)c(-n2c(=O)c3c(c(=O)n2C)C=CC(C)(C)C=C3)c1
InChIInChI=1S/C19H20N2O3/c1-12-5-6-16(22)15(11-12)21-18(24)14-8-10-19(2,3)9-7-13(14)17(23)20(21)4/h5-11,22H,1-4H3
InChIKeyMTUPNLWWOXNWLM-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.62
Rot. Bonds1

About 3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione

3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione (PubChem CID 171836172) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione.

Molecular Properties

Compound Name3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione
PubChem CID171836172
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione
SMILESCc1ccc(O)c(-n2c(=O)c3c(c(=O)n2C)C=CC(C)(C)C=C3)c1
InChIInChI=1S/C19H20N2O3/c1-12-5-6-16(22)15(11-12)21-18(24)14-8-10-19(2,3)9-7-13(14)17(23)20(21)4/h5-11,22H,1-4H3
InChIKeyMTUPNLWWOXNWLM-UHFFFAOYSA-N
XLogP2.62
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione?
The IUPAC name of 3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione (CID 171836172) is 3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione.
What is the SMILES notation for 3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione?
The canonical SMILES for 3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione is Cc1ccc(O)c(-n2c(=O)c3c(c(=O)n2C)C=CC(C)(C)C=C3)c1.
What is the InChIKey of 3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione?
The InChIKey is MTUPNLWWOXNWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-5-6-16(22)15(11-12)21-18(24)14-8-10-19(2,3)9-7-13(14)17(23)20(21)4/h5-11,22H,1-4H3.
What are the key properties of 3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione?
3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione has a molecular weight of 324.38 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-methylphenyl)-2,7,7-trimethylcyclohepta[d]pyridazine-1,4-dione is sourced from PubChem (CID 171836172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).