3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide

C11H16N4O5 — CID 2877904

IUPAC3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide
SMILESCCN1CC2([N+](=O)[O-])C=C(C(N)=O)CC([N+](=O)[O-])(C1)C2
InChIInChI=1S/C11H16N4O5/c1-2-13-6-10(14(17)18)3-8(9(12)16)4-11(5-10,7-13)15(19)20/h3H,2,4-7H2,1H3,(H2,12,16)
InChIKeySGAMACJREFTAQK-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.44
Rot. Bonds4

About 3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide

3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide (PubChem CID 2877904) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide
PubChem CID2877904
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide
SMILESCCN1CC2([N+](=O)[O-])C=C(C(N)=O)CC([N+](=O)[O-])(C1)C2
InChIInChI=1S/C11H16N4O5/c1-2-13-6-10(14(17)18)3-8(9(12)16)4-11(5-10,7-13)15(19)20/h3H,2,4-7H2,1H3,(H2,12,16)
InChIKeySGAMACJREFTAQK-UHFFFAOYSA-N
XLogP-0.44
TPSA132.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
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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Related Compounds

2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid
CID 6353983
(1S,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxamide
CID 50937727
(1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate
CID 2338478
(2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol
CID 7270473
2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol
CID 4307786
2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate
CID 4200195
3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one
CID 4177416
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
1-ethyl-3-(ethylamino)azetidine-3-carboxamide
CID 67585701
(1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one
CID 124583916
3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 175082446

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide?
The IUPAC name of 3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide (CID 2877904) is 3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide.
What is the SMILES notation for 3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide?
The canonical SMILES for 3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide is CCN1CC2([N+](=O)[O-])C=C(C(N)=O)CC([N+](=O)[O-])(C1)C2.
What is the InChIKey of 3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide?
The InChIKey is SGAMACJREFTAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-2-13-6-10(14(17)18)3-8(9(12)16)4-11(5-10,7-13)15(19)20/h3H,2,4-7H2,1H3,(H2,12,16).
What are the key properties of 3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide?
3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide has a molecular weight of 284.27 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide is sourced from PubChem (CID 2877904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).