[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate

C24H17ClN4O6 — CID 40883240

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C24H17ClN4O6/c25-19-12-16(29(33)34)10-11-20(19)26-21(30)14-35-24(32)22-17-8-4-5-9-18(17)23(31)28(27-22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,26,30)
InChIKeyAZKJJGQHLHTJPG-UHFFFAOYSA-N
MW492.88 g/mol
LogP3.80
Rot. Bonds7

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 40883240) has the molecular formula C24H17ClN4O6 and a molecular weight of 492.88 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID40883240
Molecular FormulaC24H17ClN4O6
Molecular Weight492.88 g/mol
Exact Mass492.08
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C24H17ClN4O6/c25-19-12-16(29(33)34)10-11-20(19)26-21(30)14-35-24(32)22-17-8-4-5-9-18(17)23(31)28(27-22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,26,30)
InChIKeyAZKJJGQHLHTJPG-UHFFFAOYSA-N
XLogP3.80
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.88
LogP ≤ 53.80
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

(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191321
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973141
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16958471
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18228536
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7890850
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191303
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502559
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190133

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (CID 40883240) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is O=C(COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is AZKJJGQHLHTJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O6/c25-19-12-16(29(33)34)10-11-20(19)26-21(30)14-35-24(32)22-17-8-4-5-9-18(17)23(31)28(27-22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,26,30).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 492.88 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 40883240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).