(1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one

C17H19N3O6 — CID 124583916

IUPAC(1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one
SMILESCCN1C[C@]2([N+](=O)[O-])c3ccccc3C(=O)[C@]([N+](=O)[O-])(C1)[C@H]2CC(C)=O
InChIInChI=1S/C17H19N3O6/c1-3-18-9-16(19(23)24)13-7-5-4-6-12(13)15(22)17(10-18,20(25)26)14(16)8-11(2)21/h4-7,14H,3,8-10H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeyJWYLXXIYJHBGDO-XIRDDKMYSA-N
MW361.35 g/mol
LogP1.30
Rot. Bonds5

About (1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one

(1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one (PubChem CID 124583916) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is (1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one
PubChem CID124583916
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name(1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one
SMILESCCN1C[C@]2([N+](=O)[O-])c3ccccc3C(=O)[C@]([N+](=O)[O-])(C1)[C@H]2CC(C)=O
InChIInChI=1S/C17H19N3O6/c1-3-18-9-16(19(23)24)13-7-5-4-6-12(13)15(22)17(10-18,20(25)26)14(16)8-11(2)21/h4-7,14H,3,8-10H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeyJWYLXXIYJHBGDO-XIRDDKMYSA-N
XLogP1.30
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one?
The IUPAC name of (1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one (CID 124583916) is (1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one.
What is the SMILES notation for (1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one?
The canonical SMILES for (1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one is CCN1C[C@]2([N+](=O)[O-])c3ccccc3C(=O)[C@]([N+](=O)[O-])(C1)[C@H]2CC(C)=O.
What is the InChIKey of (1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one?
The InChIKey is JWYLXXIYJHBGDO-XIRDDKMYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-3-18-9-16(19(23)24)13-7-5-4-6-12(13)15(22)17(10-18,20(25)26)14(16)8-11(2)21/h4-7,14H,3,8-10H2,1-2H3/t14-,16-,17-/m0/s1.
What are the key properties of (1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one?
(1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one has a molecular weight of 361.35 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one is sourced from PubChem (CID 124583916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).