[4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate

C19H13N3O7 — CID 98222455

IUPAC[4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H]3C(c4cccc([N+](=O)[O-])c4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C19H13N3O7/c1-10(23)28-14-7-5-12(6-8-14)21-18(24)15-16(20-29-17(15)19(21)25)11-3-2-4-13(9-11)22(26)27/h2-9,15,17H,1H3/t15-,17-/m0/s1
InChIKeyMFUYJJOIVFQJKJ-RDJZCZTQSA-N
MW395.33 g/mol
LogP1.81
Rot. Bonds4

About [4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate

[4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate (PubChem CID 98222455) has the molecular formula C19H13N3O7 and a molecular weight of 395.33 g/mol. Its IUPAC name is [4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate
PubChem CID98222455
Molecular FormulaC19H13N3O7
Molecular Weight395.33 g/mol
Exact Mass395.08
IUPAC Name[4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H]3C(c4cccc([N+](=O)[O-])c4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C19H13N3O7/c1-10(23)28-14-7-5-12(6-8-14)21-18(24)15-16(20-29-17(15)19(21)25)11-3-2-4-13(9-11)22(26)27/h2-9,15,17H,1H3/t15-,17-/m0/s1
InChIKeyMFUYJJOIVFQJKJ-RDJZCZTQSA-N
XLogP1.81
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509906
(3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98454445
(3aR,6aS)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7479796
3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3406143
(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98456729
(3aR,6aR)-5-(2-methyl-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98511444
(3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98225300
5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3407910
(3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557049
(1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98452572
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98453072
(3aR,6aR)-5-(3-fluorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7214936

Frequently Asked Questions

What is the IUPAC name of [4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate?
The IUPAC name of [4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate (CID 98222455) is [4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate?
The canonical SMILES for [4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@H]3C(c4cccc([N+](=O)[O-])c4)=NO[C@@H]3C2=O)cc1.
What is the InChIKey of [4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate?
The InChIKey is MFUYJJOIVFQJKJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H13N3O7/c1-10(23)28-14-7-5-12(6-8-14)21-18(24)15-16(20-29-17(15)19(21)25)11-3-2-4-13(9-11)22(26)27/h2-9,15,17H,1H3/t15-,17-/m0/s1.
What are the key properties of [4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate?
[4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate has a molecular weight of 395.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate is sourced from PubChem (CID 98222455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).