(1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene

C11H17BrN3O5+ — CID 7279534

IUPAC(1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene
SMILESCOC1=C[C@]2([N+](=O)[O-])C[NH+](CCBr)C[C@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C11H16BrN3O5/c1-20-9-4-10(14(16)17)6-11(5-9,15(18)19)8-13(7-10)3-2-12/h4H,2-3,5-8H2,1H3/p+1/t10-,11+/m1/s1
InChIKeyOHHBZSHUJCYYTJ-MNOVXSKESA-O
MW351.18 g/mol
LogP-0.37
Rot. Bonds5

About (1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene

(1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene (PubChem CID 7279534) has the molecular formula C11H17BrN3O5+ and a molecular weight of 351.18 g/mol. Its IUPAC name is (1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene
PubChem CID7279534
Molecular FormulaC11H17BrN3O5+
Molecular Weight351.18 g/mol
Exact Mass350.03
IUPAC Name(1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene
SMILESCOC1=C[C@]2([N+](=O)[O-])C[NH+](CCBr)C[C@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C11H16BrN3O5/c1-20-9-4-10(14(16)17)6-11(5-9,15(18)19)8-13(7-10)3-2-12/h4H,2-3,5-8H2,1H3/p+1/t10-,11+/m1/s1
InChIKeyOHHBZSHUJCYYTJ-MNOVXSKESA-O
XLogP-0.37
TPSA99.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene (CID 7279534) is (1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene is COC1=C[C@]2([N+](=O)[O-])C[NH+](CCBr)C[C@]([N+](=O)[O-])(C1)C2.
What is the InChIKey of (1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene?
The InChIKey is OHHBZSHUJCYYTJ-MNOVXSKESA-O. The full InChI is InChI=1S/C11H16BrN3O5/c1-20-9-4-10(14(16)17)6-11(5-9,15(18)19)8-13(7-10)3-2-12/h4H,2-3,5-8H2,1H3/p+1/t10-,11+/m1/s1.
What are the key properties of (1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene?
(1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene has a molecular weight of 351.18 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 7279534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).