3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid

C18H16N2O3 — CID 2662201

IUPAC3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(C)c(Cn2nc(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C18H16N2O3/c1-11-7-8-12(2)13(9-11)10-20-17(21)15-6-4-3-5-14(15)16(19-20)18(22)23/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyPDEAWFBBNDHGJS-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.76
Rot. Bonds3

About 3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid

3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2662201) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2662201
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(C)c(Cn2nc(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C18H16N2O3/c1-11-7-8-12(2)13(9-11)10-20-17(21)15-6-4-3-5-14(15)16(19-20)18(22)23/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyPDEAWFBBNDHGJS-UHFFFAOYSA-N
XLogP2.76
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 5304395
3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16611101
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
CID 43565120
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 43565119
3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2079781
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306371
(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 8862426
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130
3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2460332

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid (CID 2662201) is 3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid is Cc1ccc(C)c(Cn2nc(C(=O)O)c3ccccc3c2=O)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is PDEAWFBBNDHGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-7-8-12(2)13(9-11)10-20-17(21)15-6-4-3-5-14(15)16(19-20)18(22)23/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2662201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).