2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol

C12H20N3O7+ — CID 7301022

IUPAC2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=[N+]([O-])[C@]12C=CC[C@]([N+](=O)[O-])(C[NH+](C(CO)(CO)CO)C1)C2
InChIInChI=1S/C12H19N3O7/c16-7-12(8-17,9-18)13-5-10(14(19)20)2-1-3-11(4-10,6-13)15(21)22/h1-2,16-18H,3-9H2/p+1/t10-,11+/m0/s1
InChIKeyMBLCNFKZSXNSTQ-WDEREUQCSA-O
MW318.31 g/mol
LogP-3.02
Rot. Bonds6

About 2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol

2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 7301022) has the molecular formula C12H20N3O7+ and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID7301022
Molecular FormulaC12H20N3O7+
Molecular Weight318.31 g/mol
Exact Mass318.13
IUPAC Name2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=[N+]([O-])[C@]12C=CC[C@]([N+](=O)[O-])(C[NH+](C(CO)(CO)CO)C1)C2
InChIInChI=1S/C12H19N3O7/c16-7-12(8-17,9-18)13-5-10(14(19)20)2-1-3-11(4-10,6-13)15(21)22/h1-2,16-18H,3-9H2/p+1/t10-,11+/m0/s1
InChIKeyMBLCNFKZSXNSTQ-WDEREUQCSA-O
XLogP-3.02
TPSA151.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-3.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol (CID 7301022) is 2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol is O=[N+]([O-])[C@]12C=CC[C@]([N+](=O)[O-])(C[NH+](C(CO)(CO)CO)C1)C2.
What is the InChIKey of 2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is MBLCNFKZSXNSTQ-WDEREUQCSA-O. The full InChI is InChI=1S/C12H19N3O7/c16-7-12(8-17,9-18)13-5-10(14(19)20)2-1-3-11(4-10,6-13)15(21)22/h1-2,16-18H,3-9H2/p+1/t10-,11+/m0/s1.
What are the key properties of 2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol?
2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 318.31 g/mol, XLogP of -3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 7301022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).