(7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide

C14H17BrN2O4 — CID 14687662

IUPAC(7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide
SMILESC=CC[N+]12COC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)OC2.[Br-]
InChIInChI=1S/C14H17N2O4.BrH/c1-2-7-16-9-19-8-13(16)14(20-10-16)11-3-5-12(6-4-11)15(17)18;/h2-6,13-14H,1,7-10H2;1H/q+1;/p-1/t13-,14-,16?;/m0./s1
InChIKeyJDLATBLHFZCXCJ-DBDMLBQMSA-M
MW357.20 g/mol
LogP-1.01
Rot. Bonds4

About (7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide

(7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide (PubChem CID 14687662) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is (7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide.

Molecular Properties

Compound Name(7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide
PubChem CID14687662
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name(7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide
SMILESC=CC[N+]12COC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)OC2.[Br-]
InChIInChI=1S/C14H17N2O4.BrH/c1-2-7-16-9-19-8-13(16)14(20-10-16)11-3-5-12(6-4-11)15(17)18;/h2-6,13-14H,1,7-10H2;1H/q+1;/p-1/t13-,14-,16?;/m0./s1
InChIKeyJDLATBLHFZCXCJ-DBDMLBQMSA-M
XLogP-1.01
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4R,7R,7aR)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium
CID 124770154
(2R,3S)-2-ethenyl-3-(4-nitrophenyl)oxirane
CID 15358071
(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 670521
(7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium
CID 6935181
7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
CID 3745519
[(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine
CID 125455807
(1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane
CID 23246296
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide
CID 10616760
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363

Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide?
The IUPAC name of (7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide (CID 14687662) is (7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide.
What is the SMILES notation for (7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide?
The canonical SMILES for (7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide is C=CC[N+]12COC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)OC2.[Br-].
What is the InChIKey of (7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide?
The InChIKey is JDLATBLHFZCXCJ-DBDMLBQMSA-M. The full InChI is InChI=1S/C14H17N2O4.BrH/c1-2-7-16-9-19-8-13(16)14(20-10-16)11-3-5-12(6-4-11)15(17)18;/h2-6,13-14H,1,7-10H2;1H/q+1;/p-1/t13-,14-,16?;/m0./s1.
What are the key properties of (7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide?
(7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide has a molecular weight of 357.20 g/mol, XLogP of -1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-7-(4-nitrophenyl)-4-prop-2-enyl-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide is sourced from PubChem (CID 14687662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).