[6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C10H21N5O2 — CID 58251882

IUPAC[6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESNCC1CC2([N+](=O)[O-])CC(CN)N1C(CN)C2
InChIInChI=1S/C10H21N5O2/c11-4-7-1-10(15(16)17)2-8(5-12)14(7)9(3-10)6-13/h7-9H,1-6,11-13H2
InChIKeyWXBFFIKCCMZKAB-UHFFFAOYSA-N
MW243.31 g/mol
LogP-1.52
Rot. Bonds4

About [6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine

[6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 58251882) has the molecular formula C10H21N5O2 and a molecular weight of 243.31 g/mol. Its IUPAC name is [6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound Name[6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID58251882
Molecular FormulaC10H21N5O2
Molecular Weight243.31 g/mol
Exact Mass243.17
IUPAC Name[6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESNCC1CC2([N+](=O)[O-])CC(CN)N1C(CN)C2
InChIInChI=1S/C10H21N5O2/c11-4-7-1-10(15(16)17)2-8(5-12)14(7)9(3-10)6-13/h7-9H,1-6,11-13H2
InChIKeyWXBFFIKCCMZKAB-UHFFFAOYSA-N
XLogP-1.52
TPSA124.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of [6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 58251882) is [6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for [6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for [6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine is NCC1CC2([N+](=O)[O-])CC(CN)N1C(CN)C2.
What is the InChIKey of [6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is WXBFFIKCCMZKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N5O2/c11-4-7-1-10(15(16)17)2-8(5-12)14(7)9(3-10)6-13/h7-9H,1-6,11-13H2.
What are the key properties of [6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
[6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 243.31 g/mol, XLogP of -1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 58251882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).