2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole

C15H21N3O7 — CID 54769193

IUPAC2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1ccnc1[N+](=O)[O-])O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H21N3O7/c1-14(2)22-9-8(7-17-6-5-16-13(17)18(19)20)21-12-11(10(9)23-14)24-15(3,4)25-12/h5-6,8-12H,7H2,1-4H3/t8-,9+,10+,11-,12-/m1/s1
InChIKeyWXSROVVFNCCSFO-YBXAARCKSA-N
MW355.35 g/mol
LogP1.19
Rot. Bonds3

About 2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole

2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole (PubChem CID 54769193) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole.

Molecular Properties

Compound Name2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole
PubChem CID54769193
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1ccnc1[N+](=O)[O-])O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H21N3O7/c1-14(2)22-9-8(7-17-6-5-16-13(17)18(19)20)21-12-11(10(9)23-14)24-15(3,4)25-12/h5-6,8-12H,7H2,1-4H3/t8-,9+,10+,11-,12-/m1/s1
InChIKeyWXSROVVFNCCSFO-YBXAARCKSA-N
XLogP1.19
TPSA107.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole?
The IUPAC name of 2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole (CID 54769193) is 2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole.
What is the SMILES notation for 2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole?
The canonical SMILES for 2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole is CC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1ccnc1[N+](=O)[O-])O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole?
The InChIKey is WXSROVVFNCCSFO-YBXAARCKSA-N. The full InChI is InChI=1S/C15H21N3O7/c1-14(2)22-9-8(7-17-6-5-16-13(17)18(19)20)21-12-11(10(9)23-14)24-15(3,4)25-12/h5-6,8-12H,7H2,1-4H3/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of 2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole?
2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole has a molecular weight of 355.35 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole is sourced from PubChem (CID 54769193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).