(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

C14H17N2O4+ — CID 124770154

IUPAC(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
SMILESC=CC[N@+]12COC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)OC2
InChIInChI=1S/C14H17N2O4/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/q+1/t13-,14-,16-/m1/s1
InChIKeyHSVKZHCWWVPPMF-IIAWOOMASA-N
MW277.30 g/mol
LogP1.98
Rot. Bonds4

About (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

(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 (PubChem CID 124770154) has the molecular formula C14H17N2O4+ and a molecular weight of 277.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124770154
Molecular FormulaC14H17N2O4+
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name(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
SMILESC=CC[N@+]12COC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)OC2
InChIInChI=1S/C14H17N2O4/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/q+1/t13-,14-,16-/m1/s1
InChIKeyHSVKZHCWWVPPMF-IIAWOOMASA-N
XLogP1.98
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[N@+]12COC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)OC2.
What is the InChIKey of (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?
The InChIKey is HSVKZHCWWVPPMF-IIAWOOMASA-N. The full InChI is InChI=1S/C14H17N2O4/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/q+1/t13-,14-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 277.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124770154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).