4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate

C18H14N3O4- — CID 9402137

IUPAC4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O4/c1-10-7-8-11(18(24)25)9-14(10)19-16(22)15-12-5-3-4-6-13(12)17(23)21(2)20-15/h3-9H,1-2H3,(H,19,22)(H,24,25)/p-1
InChIKeyDXOURYSVIWAISG-UHFFFAOYSA-M
MW336.33 g/mol
LogP0.86
Rot. Bonds3

About 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate

4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (PubChem CID 9402137) has the molecular formula C18H14N3O4- and a molecular weight of 336.33 g/mol. Its IUPAC name is 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Name4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
PubChem CID9402137
Molecular FormulaC18H14N3O4-
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O4/c1-10-7-8-11(18(24)25)9-14(10)19-16(22)15-12-5-3-4-6-13(12)17(23)21(2)20-15/h3-9H,1-2H3,(H,19,22)(H,24,25)/p-1
InChIKeyDXOURYSVIWAISG-UHFFFAOYSA-M
XLogP0.86
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 9394849
N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
CID 3374362
N-(3,5-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2710143
N-(2-acetylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 7948525
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
3-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 18075195
methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 4812601
N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4810793
N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 8913570
N-(3-acetamidophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2666384
3-[[3-[(5-carboxylato-2-methylphenyl)carbamoyl]benzoyl]amino]-4-methylbenzoate
CID 6982314

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The IUPAC name of 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (CID 9402137) is 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The canonical SMILES for 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is Cc1ccc(C(=O)[O-])cc1NC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The InChIKey is DXOURYSVIWAISG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N3O4/c1-10-7-8-11(18(24)25)9-14(10)19-16(22)15-12-5-3-4-6-13(12)17(23)21(2)20-15/h3-9H,1-2H3,(H,19,22)(H,24,25)/p-1.
What are the key properties of 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate has a molecular weight of 336.33 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 9402137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).