3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C19H16N4O6 — CID 4041751

IUPAC3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H16N4O6/c1-10-7-14(15(23(28)29)8-11(10)2)20-16(24)9-22-18(25)13-6-4-3-5-12(13)17(21-22)19(26)27/h3-8H,9H2,1-2H3,(H,20,24)(H,26,27)
InChIKeyWRXCSEZJBZUHHH-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.26
Rot. Bonds5

About 3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 4041751) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is 3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID4041751
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H16N4O6/c1-10-7-14(15(23(28)29)8-11(10)2)20-16(24)9-22-18(25)13-6-4-3-5-12(13)17(21-22)19(26)27/h3-8H,9H2,1-2H3,(H,20,24)(H,26,27)
InChIKeyWRXCSEZJBZUHHH-UHFFFAOYSA-N
XLogP2.26
TPSA144.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7991707
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611098
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid
CID 16539232
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539223
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689558
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 4041751) is 3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1cc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c([N+](=O)[O-])cc1C.
What is the InChIKey of 3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is WRXCSEZJBZUHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c1-10-7-14(15(23(28)29)8-11(10)2)20-16(24)9-22-18(25)13-6-4-3-5-12(13)17(21-22)19(26)27/h3-8H,9H2,1-2H3,(H,20,24)(H,26,27).
What are the key properties of 3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 396.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 4041751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).