[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C19H16N4O6 — CID 7251278

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H16N4O6/c1-11-5-4-8-15(23(27)28)18(11)20-16(24)10-29-17(25)9-14-12-6-2-3-7-13(12)19(26)22-21-14/h2-8H,9-10H2,1H3,(H,20,24)(H,22,26)
InChIKeyIAQPHSRVAXOHLK-UHFFFAOYSA-N
MW396.36 g/mol
LogP1.86
Rot. Bonds6

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7251278) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7251278
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H16N4O6/c1-11-5-4-8-15(23(27)28)18(11)20-16(24)10-29-17(25)9-14-12-6-2-3-7-13(12)19(26)22-21-14/h2-8H,9-10H2,1H3,(H,20,24)(H,22,26)
InChIKeyIAQPHSRVAXOHLK-UHFFFAOYSA-N
XLogP1.86
TPSA144.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.86
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

(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706297
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251522
ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7251533
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519944
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666196
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251529
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 8832838
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789862

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7251278) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is IAQPHSRVAXOHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c1-11-5-4-8-15(23(27)28)18(11)20-16(24)10-29-17(25)9-14-12-6-2-3-7-13(12)19(26)22-21-14/h2-8H,9-10H2,1H3,(H,20,24)(H,22,26).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 396.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7251278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).