[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C21H19ClN4O6 — CID 3573339

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(C(C)C)c(=O)c2ccccc12)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H19ClN4O6/c1-11(2)25-20(28)15-7-5-4-6-14(15)18(24-25)21(29)32-12(3)19(27)23-17-10-13(26(30)31)8-9-16(17)22/h4-12H,1-3H3,(H,23,27)
InChIKeyZJPZHCPINHQTNI-UHFFFAOYSA-N
MW458.86 g/mol
LogP3.72
Rot. Bonds6

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 3573339) has the molecular formula C21H19ClN4O6 and a molecular weight of 458.86 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID3573339
Molecular FormulaC21H19ClN4O6
Molecular Weight458.86 g/mol
Exact Mass458.10
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(C(C)C)c(=O)c2ccccc12)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H19ClN4O6/c1-11(2)25-20(28)15-7-5-4-6-14(15)18(24-25)21(29)32-12(3)19(27)23-17-10-13(26(30)31)8-9-16(17)22/h4-12H,1-3H3,(H,23,27)
InChIKeyZJPZHCPINHQTNI-UHFFFAOYSA-N
XLogP3.72
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.72
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

[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 41094039
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 5114611
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670
[2-(3-nitroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534829
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyltriazole-4-carboxylate
CID 55517290
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190070
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 46811600

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 3573339) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(OC(=O)c1nn(C(C)C)c(=O)c2ccccc12)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is ZJPZHCPINHQTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O6/c1-11(2)25-20(28)15-7-5-4-6-14(15)18(24-25)21(29)32-12(3)19(27)23-17-10-13(26(30)31)8-9-16(17)22/h4-12H,1-3H3,(H,23,27).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 458.86 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 3573339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).