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

C10H15N4O5+ — CID 50937727

IUPAC(1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide
SMILESC[NH+]1C[C@]2([N+](=O)[O-])C=C(C(N)=O)C[C@@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C10H14N4O5/c1-12-5-9(13(16)17)2-7(8(11)15)3-10(4-9,6-12)14(18)19/h2H,3-6H2,1H3,(H2,11,15)/p+1/t9-,10-/m0/s1
InChIKeyDPGIQLJYKGILLJ-UWVGGRQHSA-O
MW271.25 g/mol
LogP-2.25
Rot. Bonds3

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

(1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide (PubChem CID 50937727) has the molecular formula C10H15N4O5+ and a molecular weight of 271.25 g/mol. Its IUPAC name is (1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide
PubChem CID50937727
Molecular FormulaC10H15N4O5+
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name(1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide
SMILESC[NH+]1C[C@]2([N+](=O)[O-])C=C(C(N)=O)C[C@@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C10H14N4O5/c1-12-5-9(13(16)17)2-7(8(11)15)3-10(4-9,6-12)14(18)19/h2H,3-6H2,1H3,(H2,11,15)/p+1/t9-,10-/m0/s1
InChIKeyDPGIQLJYKGILLJ-UWVGGRQHSA-O
XLogP-2.25
TPSA133.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide?
The IUPAC name of (1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide (CID 50937727) is (1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide.
What is the SMILES notation for (1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide?
The canonical SMILES for (1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide is C[NH+]1C[C@]2([N+](=O)[O-])C=C(C(N)=O)C[C@@]([N+](=O)[O-])(C1)C2.
What is the InChIKey of (1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide?
The InChIKey is DPGIQLJYKGILLJ-UWVGGRQHSA-O. The full InChI is InChI=1S/C10H14N4O5/c1-12-5-9(13(16)17)2-7(8(11)15)3-10(4-9,6-12)14(18)19/h2H,3-6H2,1H3,(H2,11,15)/p+1/t9-,10-/m0/s1.
What are the key properties of (1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide?
(1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide has a molecular weight of 271.25 g/mol, XLogP of -2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide is sourced from PubChem (CID 50937727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).