[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

C19H15N3O7 — CID 7951303

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O7/c1-11(17(24)20-14-8-4-5-9-15(14)22(27)28)29-16(23)10-21-18(25)12-6-2-3-7-13(12)19(21)26/h2-9,11H,10H2,1H3,(H,20,24)/t11-/m0/s1
InChIKeyHCJLZBNLKGUDTH-NSHDSACASA-N
MW397.34 g/mol
LogP1.76
Rot. Bonds6

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7951303) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID7951303
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O7/c1-11(17(24)20-14-8-4-5-9-15(14)22(27)28)29-16(23)10-21-18(25)12-6-2-3-7-13(12)19(21)26/h2-9,11H,10H2,1H3,(H,20,24)/t11-/m0/s1
InChIKeyHCJLZBNLKGUDTH-NSHDSACASA-N
XLogP1.76
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928563
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763591
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 55315011
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 46666198
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796943
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635300
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840639
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 55419145
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 42973129

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 7951303) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is C[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is HCJLZBNLKGUDTH-NSHDSACASA-N. The full InChI is InChI=1S/C19H15N3O7/c1-11(17(24)20-14-8-4-5-9-15(14)22(27)28)29-16(23)10-21-18(25)12-6-2-3-7-13(12)19(21)26/h2-9,11H,10H2,1H3,(H,20,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 397.34 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7951303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).