(2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol

C12H19N3O5 — CID 7270473

IUPAC(2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol
SMILESCC[C@@H](CO)N1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C12H19N3O5/c1-2-10(6-16)13-8-11(14(17)18)4-3-5-12(7-11,9-13)15(19)20/h3-4,10,16H,2,5-9H2,1H3/t10-,11+,12-/m0/s1
InChIKeyFQRLCQWJNNNAFT-TUAOUCFPSA-N
MW285.30 g/mol
LogP0.45
Rot. Bonds5

About (2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol

(2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol (PubChem CID 7270473) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol
PubChem CID7270473
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name(2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol
SMILESCC[C@@H](CO)N1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C12H19N3O5/c1-2-10(6-16)13-8-11(14(17)18)4-3-5-12(7-11,9-13)15(19)20/h3-4,10,16H,2,5-9H2,1H3/t10-,11+,12-/m0/s1
InChIKeyFQRLCQWJNNNAFT-TUAOUCFPSA-N
XLogP0.45
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.45
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 (2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol?
The IUPAC name of (2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol (CID 7270473) is (2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol.
What is the SMILES notation for (2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol?
The canonical SMILES for (2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol is CC[C@@H](CO)N1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2.
What is the InChIKey of (2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol?
The InChIKey is FQRLCQWJNNNAFT-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-2-10(6-16)13-8-11(14(17)18)4-3-5-12(7-11,9-13)15(19)20/h3-4,10,16H,2,5-9H2,1H3/t10-,11+,12-/m0/s1.
What are the key properties of (2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol?
(2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol has a molecular weight of 285.30 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol is sourced from PubChem (CID 7270473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).