(1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene

C18H18N2O3 — CID 98100589

IUPAC(1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESC[C@@]12C[C@H](c3ccccc3)[C@H]([N+](=O)[O-])[C@H](O1)c1ccccc1N2
InChIInChI=1S/C18H18N2O3/c1-18-11-14(12-7-3-2-4-8-12)16(20(21)22)17(23-18)13-9-5-6-10-15(13)19-18/h2-10,14,16-17,19H,11H2,1H3/t14-,16+,17-,18+/m1/s1
InChIKeyYIKIVCPEROTXPQ-SPUZQDLCSA-N
MW310.35 g/mol
LogP3.72
Rot. Bonds2

About (1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene

(1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene (PubChem CID 98100589) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
PubChem CID98100589
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESC[C@@]12C[C@H](c3ccccc3)[C@H]([N+](=O)[O-])[C@H](O1)c1ccccc1N2
InChIInChI=1S/C18H18N2O3/c1-18-11-14(12-7-3-2-4-8-12)16(20(21)22)17(23-18)13-9-5-6-10-15(13)19-18/h2-10,14,16-17,19H,11H2,1H3/t14-,16+,17-,18+/m1/s1
InChIKeyYIKIVCPEROTXPQ-SPUZQDLCSA-N
XLogP3.72
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
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'}

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Related Compounds

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CID 11781265
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Frequently Asked Questions

What is the IUPAC name of (1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The IUPAC name of (1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene (CID 98100589) is (1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene.
What is the SMILES notation for (1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The canonical SMILES for (1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene is C[C@@]12C[C@H](c3ccccc3)[C@H]([N+](=O)[O-])[C@H](O1)c1ccccc1N2.
What is the InChIKey of (1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The InChIKey is YIKIVCPEROTXPQ-SPUZQDLCSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-18-11-14(12-7-3-2-4-8-12)16(20(21)22)17(23-18)13-9-5-6-10-15(13)19-18/h2-10,14,16-17,19H,11H2,1H3/t14-,16+,17-,18+/m1/s1.
What are the key properties of (1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
(1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene has a molecular weight of 310.35 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 98100589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).