(1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane

C15H19N2O4+ — CID 23246296

IUPAC(1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane
SMILESC[N+]12[C@@H]3CCC[C@H]1OC[C@H]2[C@H](c1ccc([N+](=O)[O-])cc1)O3
InChIInChI=1S/C15H19N2O4/c1-17-12-9-20-13(17)3-2-4-14(17)21-15(12)10-5-7-11(8-6-10)16(18)19/h5-8,12-15H,2-4,9H2,1H3/q+1/t12-,13+,14-,15-,17?/m0/s1
InChIKeyIGHCLFBZFMVYOC-QFBCABTNSA-N
MW291.33 g/mol
LogP2.35
Rot. Bonds2

About (1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane

(1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane (PubChem CID 23246296) has the molecular formula C15H19N2O4+ and a molecular weight of 291.33 g/mol. Its IUPAC name is (1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane.

Molecular Properties

Compound Name(1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane
PubChem CID23246296
Molecular FormulaC15H19N2O4+
Molecular Weight291.33 g/mol
Exact Mass291.13
IUPAC Name(1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane
SMILESC[N+]12[C@@H]3CCC[C@H]1OC[C@H]2[C@H](c1ccc([N+](=O)[O-])cc1)O3
InChIInChI=1S/C15H19N2O4/c1-17-12-9-20-13(17)3-2-4-14(17)21-15(12)10-5-7-11(8-6-10)16(18)19/h5-8,12-15H,2-4,9H2,1H3/q+1/t12-,13+,14-,15-,17?/m0/s1
InChIKeyIGHCLFBZFMVYOC-QFBCABTNSA-N
XLogP2.35
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(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
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one
CID 122204547
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539
(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 702804
7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
CID 3745519
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
(2R,3S)-2-ethenyl-3-(4-nitrophenyl)oxirane
CID 15358071
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane?
The IUPAC name of (1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane (CID 23246296) is (1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane.
What is the SMILES notation for (1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane?
The canonical SMILES for (1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane is C[N+]12[C@@H]3CCC[C@H]1OC[C@H]2[C@H](c1ccc([N+](=O)[O-])cc1)O3.
What is the InChIKey of (1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane?
The InChIKey is IGHCLFBZFMVYOC-QFBCABTNSA-N. The full InChI is InChI=1S/C15H19N2O4/c1-17-12-9-20-13(17)3-2-4-14(17)21-15(12)10-5-7-11(8-6-10)16(18)19/h5-8,12-15H,2-4,9H2,1H3/q+1/t12-,13+,14-,15-,17?/m0/s1.
What are the key properties of (1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane?
(1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane has a molecular weight of 291.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane is sourced from PubChem (CID 23246296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).