2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid

C17H17N3O8 — CID 40850499

IUPAC2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid
SMILESCC(=O)C[C@@H]1[C@]2([N+](=O)[O-])CN(CC(=O)O)C[C@@]1([N+](=O)[O-])c1ccccc1C2=O
InChIInChI=1S/C17H17N3O8/c1-10(21)6-13-16(19(25)26)8-18(7-14(22)23)9-17(13,20(27)28)15(24)11-4-2-3-5-12(11)16/h2-5,13H,6-9H2,1H3,(H,22,23)/t13-,16+,17+/m0/s1
InChIKeyHVIDBGGUKKEKKI-IAOVAPTHSA-N
MW391.34 g/mol
LogP0.37
Rot. Bonds6

About 2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid

2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid (PubChem CID 40850499) has the molecular formula C17H17N3O8 and a molecular weight of 391.34 g/mol. Its IUPAC name is 2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid
PubChem CID40850499
Molecular FormulaC17H17N3O8
Molecular Weight391.34 g/mol
Exact Mass391.10
IUPAC Name2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid
SMILESCC(=O)C[C@@H]1[C@]2([N+](=O)[O-])CN(CC(=O)O)C[C@@]1([N+](=O)[O-])c1ccccc1C2=O
InChIInChI=1S/C17H17N3O8/c1-10(21)6-13-16(19(25)26)8-18(7-14(22)23)9-17(13,20(27)28)15(24)11-4-2-3-5-12(11)16/h2-5,13H,6-9H2,1H3,(H,22,23)/t13-,16+,17+/m0/s1
InChIKeyHVIDBGGUKKEKKI-IAOVAPTHSA-N
XLogP0.37
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid?
The IUPAC name of 2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid (CID 40850499) is 2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid.
What is the SMILES notation for 2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid?
The canonical SMILES for 2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid is CC(=O)C[C@@H]1[C@]2([N+](=O)[O-])CN(CC(=O)O)C[C@@]1([N+](=O)[O-])c1ccccc1C2=O.
What is the InChIKey of 2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid?
The InChIKey is HVIDBGGUKKEKKI-IAOVAPTHSA-N. The full InChI is InChI=1S/C17H17N3O8/c1-10(21)6-13-16(19(25)26)8-18(7-14(22)23)9-17(13,20(27)28)15(24)11-4-2-3-5-12(11)16/h2-5,13H,6-9H2,1H3,(H,22,23)/t13-,16+,17+/m0/s1.
What are the key properties of 2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid?
2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid has a molecular weight of 391.34 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid is sourced from PubChem (CID 40850499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).