(1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid

C10H10N2O3 — CID 125426051

IUPAC(1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid
SMILESCN1N[C@@H](C(=O)O)c2ccccc2C1=O
InChIInChI=1S/C10H10N2O3/c1-12-9(13)7-5-3-2-4-6(7)8(11-12)10(14)15/h2-5,8,11H,1H3,(H,14,15)/t8-/m1/s1
InChIKeyFVSQSTJKFDJOAS-MRVPVSSYSA-N
MW206.20 g/mol
LogP0.40
Rot. Bonds1

About (1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid

(1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid (PubChem CID 125426051) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is (1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid
PubChem CID125426051
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name(1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid
SMILESCN1N[C@@H](C(=O)O)c2ccccc2C1=O
InChIInChI=1S/C10H10N2O3/c1-12-9(13)7-5-3-2-4-6(7)8(11-12)10(14)15/h2-5,8,11H,1H3,(H,14,15)/t8-/m1/s1
InChIKeyFVSQSTJKFDJOAS-MRVPVSSYSA-N
XLogP0.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 86767718
2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579599
2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579601
(3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid
CID 101416255
(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071375
3-acetyl-2,3-dihydroisoindol-1-one
CID 58837111
2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one
CID 12648024
2-methyl-4-(2-oxo-1,2-diphenylethyl)-4H-isoquinoline-1,3-dione
CID 11360676
2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579663
2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3566554
ethane;2,3,4,5-tetramethyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 91409166
2-methyl-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
CID 121006099

Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid?
The IUPAC name of (1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid (CID 125426051) is (1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid.
What is the SMILES notation for (1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid?
The canonical SMILES for (1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid is CN1N[C@@H](C(=O)O)c2ccccc2C1=O.
What is the InChIKey of (1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid?
The InChIKey is FVSQSTJKFDJOAS-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-12-9(13)7-5-3-2-4-6(7)8(11-12)10(14)15/h2-5,8,11H,1H3,(H,14,15)/t8-/m1/s1.
What are the key properties of (1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid?
(1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid has a molecular weight of 206.20 g/mol, XLogP of 0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid is sourced from PubChem (CID 125426051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).