[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate

C20H18N4O6 — CID 7190070

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C20H18N4O6/c1-3-23-19(26)14-9-5-4-8-13(14)17(22-23)20(27)30-12(2)18(25)21-15-10-6-7-11-16(15)24(28)29/h4-12H,3H2,1-2H3,(H,21,25)/t12-/m1/s1
InChIKeyWONPOVIARJJGHD-GFCCVEGCSA-N
MW410.39 g/mol
LogP2.51
Rot. Bonds6

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 7190070) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID7190070
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C20H18N4O6/c1-3-23-19(26)14-9-5-4-8-13(14)17(22-23)20(27)30-12(2)18(25)21-15-10-6-7-11-16(15)24(28)29/h4-12H,3H2,1-2H3,(H,21,25)/t12-/m1/s1
InChIKeyWONPOVIARJJGHD-GFCCVEGCSA-N
XLogP2.51
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 55418514
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372635
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 6915497
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325324
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675307
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675303
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284581
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352355
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 40829564
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7439217

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 7190070) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc2c1=O.
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is WONPOVIARJJGHD-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-3-23-19(26)14-9-5-4-8-13(14)17(22-23)20(27)30-12(2)18(25)21-15-10-6-7-11-16(15)24(28)29/h4-12H,3H2,1-2H3,(H,21,25)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 410.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7190070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).