2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid

C11H15N3O6 — CID 3461683

IUPAC2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid
SMILESCC1=CCC2([N+](=O)[O-])CN(CC(=O)O)CC1([N+](=O)[O-])C2
InChIInChI=1S/C11H15N3O6/c1-8-2-3-10(13(17)18)5-11(8,14(19)20)7-12(6-10)4-9(15)16/h2H,3-7H2,1H3,(H,15,16)
InChIKeyNMQZLFDQZCKUJV-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.16
Rot. Bonds4

About 2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid

2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid (PubChem CID 3461683) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid
PubChem CID3461683
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid
SMILESCC1=CCC2([N+](=O)[O-])CN(CC(=O)O)CC1([N+](=O)[O-])C2
InChIInChI=1S/C11H15N3O6/c1-8-2-3-10(13(17)18)5-11(8,14(19)20)7-12(6-10)4-9(15)16/h2H,3-7H2,1H3,(H,15,16)
InChIKeyNMQZLFDQZCKUJV-UHFFFAOYSA-N
XLogP0.16
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid?
The IUPAC name of 2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid (CID 3461683) is 2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid.
What is the SMILES notation for 2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid?
The canonical SMILES for 2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid is CC1=CCC2([N+](=O)[O-])CN(CC(=O)O)CC1([N+](=O)[O-])C2.
What is the InChIKey of 2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid?
The InChIKey is NMQZLFDQZCKUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6/c1-8-2-3-10(13(17)18)5-11(8,14(19)20)7-12(6-10)4-9(15)16/h2H,3-7H2,1H3,(H,15,16).
What are the key properties of 2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid?
2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid has a molecular weight of 285.26 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid is sourced from PubChem (CID 3461683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).