(1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate

C10H13N3O6 — CID 2338478

IUPAC(1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate
SMILESC[NH+]1C[C@]2([N+](=O)[O-])C=C(C(=O)[O-])C[C@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C10H13N3O6/c1-11-5-9(12(16)17)2-7(8(14)15)3-10(4-9,6-11)13(18)19/h2H,3-6H2,1H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyRVLTVEXRDKIJPA-VHSXEESVSA-N
MW271.23 g/mol
LogP-2.98
Rot. Bonds3

About (1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate

(1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate (PubChem CID 2338478) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is (1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate.

Molecular Properties

Compound Name(1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate
PubChem CID2338478
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Name(1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate
SMILESC[NH+]1C[C@]2([N+](=O)[O-])C=C(C(=O)[O-])C[C@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C10H13N3O6/c1-11-5-9(12(16)17)2-7(8(14)15)3-10(4-9,6-11)13(18)19/h2H,3-6H2,1H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyRVLTVEXRDKIJPA-VHSXEESVSA-N
XLogP-2.98
TPSA130.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-2.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide
CID 50937727
3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane
CID 7034891
3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide
CID 2877904
(1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene
CID 7279534
2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid
CID 6353983
2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate
CID 4200195
3,3,5,5-tetranitrocyclohexene-1-carboxylic acid
CID 151945062
2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol
CID 7301022
2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate
CID 50937743
(2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol
CID 7270473
2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol
CID 4307786
3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one
CID 4196213

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate?
The IUPAC name of (1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate (CID 2338478) is (1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate.
What is the SMILES notation for (1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate?
The canonical SMILES for (1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate is C[NH+]1C[C@]2([N+](=O)[O-])C=C(C(=O)[O-])C[C@]([N+](=O)[O-])(C1)C2.
What is the InChIKey of (1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate?
The InChIKey is RVLTVEXRDKIJPA-VHSXEESVSA-N. The full InChI is InChI=1S/C10H13N3O6/c1-11-5-9(12(16)17)2-7(8(14)15)3-10(4-9,6-11)13(18)19/h2H,3-6H2,1H3,(H,14,15)/t9-,10+/m0/s1.
What are the key properties of (1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate?
(1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate has a molecular weight of 271.23 g/mol, XLogP of -2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate is sourced from PubChem (CID 2338478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).