4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid

C17H14N2O2 — CID 59726022

IUPAC4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(C)nncc2c1
InChIInChI=1S/C17H14N2O2/c1-10-3-4-13(17(20)21)8-16(10)12-5-6-15-11(2)19-18-9-14(15)7-12/h3-9H,1-2H3,(H,20,21)
InChIKeyGGERAINGLJOZAS-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.61
Rot. Bonds2

About 4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid

4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid (PubChem CID 59726022) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid
PubChem CID59726022
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(C)nncc2c1
InChIInChI=1S/C17H14N2O2/c1-10-3-4-13(17(20)21)8-16(10)12-5-6-15-11(2)19-18-9-14(15)7-12/h3-9H,1-2H3,(H,20,21)
InChIKeyGGERAINGLJOZAS-UHFFFAOYSA-N
XLogP3.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid?
The IUPAC name of 4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid (CID 59726022) is 4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid?
The canonical SMILES for 4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc2c(C)nncc2c1.
What is the InChIKey of 4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid?
The InChIKey is GGERAINGLJOZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-10-3-4-13(17(20)21)8-16(10)12-5-6-15-11(2)19-18-9-14(15)7-12/h3-9H,1-2H3,(H,20,21).
What are the key properties of 4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid?
4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-methylphthalazin-6-yl)benzoic acid is sourced from PubChem (CID 59726022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).