[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C19H16N4O6 — CID 2417303

IUPAC[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESC[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O6/c1-11(18(25)20-12-5-4-6-13(9-12)23(27)28)29-17(24)10-16-14-7-2-3-8-15(14)19(26)22-21-16/h2-9,11H,10H2,1H3,(H,20,25)(H,22,26)/t11-/m0/s1
InChIKeyURTYDVLRHSYPOH-NSHDSACASA-N
MW396.36 g/mol
LogP1.94
Rot. Bonds6

About [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 2417303) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID2417303
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESC[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O6/c1-11(18(25)20-12-5-4-6-13(9-12)23(27)28)29-17(24)10-16-14-7-2-3-8-15(14)19(26)22-21-16/h2-9,11H,10H2,1H3,(H,20,25)(H,22,26)/t11-/m0/s1
InChIKeyURTYDVLRHSYPOH-NSHDSACASA-N
XLogP1.94
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 ≤ 51.94
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

[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519899
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789753
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 41350999
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 41350998
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251419
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519889
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 5072719
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789748
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2445849
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519931
[(1R)-1-phenylethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789600
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 42900397

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 2417303) is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is C[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is URTYDVLRHSYPOH-NSHDSACASA-N. The full InChI is InChI=1S/C19H16N4O6/c1-11(18(25)20-12-5-4-6-13(9-12)23(27)28)29-17(24)10-16-14-7-2-3-8-15(14)19(26)22-21-16/h2-9,11H,10H2,1H3,(H,20,25)(H,22,26)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 396.36 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 2417303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).