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

C17H11ClN3O4- — CID 9394849

IUPAC4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCn1nc(C(=O)Nc2cc(C(=O)[O-])ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C17H12ClN3O4/c1-21-16(23)11-5-3-2-4-10(11)14(20-21)15(22)19-13-8-9(17(24)25)6-7-12(13)18/h2-8H,1H3,(H,19,22)(H,24,25)/p-1
InChIKeyIQASYUZTIVVRIP-UHFFFAOYSA-M
MW356.75 g/mol
LogP1.20
Rot. Bonds3

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

4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (PubChem CID 9394849) has the molecular formula C17H11ClN3O4- and a molecular weight of 356.75 g/mol. Its IUPAC name is 4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Name4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
PubChem CID9394849
Molecular FormulaC17H11ClN3O4-
Molecular Weight356.75 g/mol
Exact Mass356.04
IUPAC Name4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCn1nc(C(=O)Nc2cc(C(=O)[O-])ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C17H12ClN3O4/c1-21-16(23)11-5-3-2-4-10(11)14(20-21)15(22)19-13-8-9(17(24)25)6-7-12(13)18/h2-8H,1H3,(H,19,22)(H,24,25)/p-1
InChIKeyIQASYUZTIVVRIP-UHFFFAOYSA-M
XLogP1.20
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.75
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 9402137
N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 8913570
N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4810793
N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 60520758
N-(3,5-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2710143
N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
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
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
N-(4,6-dichloro-2-methylpyrimidin-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4798591
N-(3-chloro-4-methoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2712877
3-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 18075195

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The IUPAC name of 4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (CID 9394849) is 4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for 4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The canonical SMILES for 4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is Cn1nc(C(=O)Nc2cc(C(=O)[O-])ccc2Cl)c2ccccc2c1=O.
What is the InChIKey of 4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The InChIKey is IQASYUZTIVVRIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12ClN3O4/c1-21-16(23)11-5-3-2-4-10(11)14(20-21)15(22)19-13-8-9(17(24)25)6-7-12(13)18/h2-8H,1H3,(H,19,22)(H,24,25)/p-1.
What are the key properties of 4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate has a molecular weight of 356.75 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 9394849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).