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

C12H19N3O7 — CID 4307786

IUPAC2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol
SMILESO=[N+]([O-])C12C=CCC([N+](=O)[O-])(CN(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
InChIKeyMBLCNFKZSXNSTQ-UHFFFAOYSA-N
MW317.30 g/mol
LogP-1.60
Rot. Bonds6

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

2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 4307786) has the molecular formula C12H19N3O7 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID4307786
Molecular FormulaC12H19N3O7
Molecular Weight317.30 g/mol
Exact Mass317.12
IUPAC Name2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol
SMILESO=[N+]([O-])C12C=CCC([N+](=O)[O-])(CN(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
InChIKeyMBLCNFKZSXNSTQ-UHFFFAOYSA-N
XLogP-1.60
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

(2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol
CID 7270473
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-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate
CID 4200195
3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide
CID 2877904
2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid
CID 6353983
3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane
CID 14613935
[6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 58251878
(1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate
CID 2338478
(1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide
CID 50937727
(1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride
CID 19010110
2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid
CID 3461683
2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
CID 535412

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol (CID 4307786) is 2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol is O=[N+]([O-])C12C=CCC([N+](=O)[O-])(CN(C(CO)(CO)CO)C1)C2.
What is the InChIKey of 2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is MBLCNFKZSXNSTQ-UHFFFAOYSA-N. 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.
What are the key properties of 2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol?
2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 317.30 g/mol, XLogP of -1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 4307786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).