1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone

C13H13N3O5 — CID 24827018

IUPAC1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone
SMILESCC(=O)N1CC2CC(C1)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc12
InChIInChI=1S/C13H13N3O5/c1-7(17)14-5-8-2-9(6-14)11-4-13(16(20)21)12(15(18)19)3-10(8)11/h3-4,8-9H,2,5-6H2,1H3
InChIKeyPMNJLLZLMHRTJK-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.94
Rot. Bonds2

About 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone

1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone (PubChem CID 24827018) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone
PubChem CID24827018
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone
SMILESCC(=O)N1CC2CC(C1)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc12
InChIInChI=1S/C13H13N3O5/c1-7(17)14-5-8-2-9(6-14)11-4-13(16(20)21)12(15(18)19)3-10(8)11/h3-4,8-9H,2,5-6H2,1H3
InChIKeyPMNJLLZLMHRTJK-UHFFFAOYSA-N
XLogP1.94
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 142081754
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CID 154811299
1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone
CID 166513154
1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
CID 126821448
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424
1-[5-(4-acetylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964021
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 104699471
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone
CID 81304503

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone?
The IUPAC name of 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone (CID 24827018) is 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone.
What is the SMILES notation for 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone?
The canonical SMILES for 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone is CC(=O)N1CC2CC(C1)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc12.
What is the InChIKey of 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone?
The InChIKey is PMNJLLZLMHRTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7(17)14-5-8-2-9(6-14)11-4-13(16(20)21)12(15(18)19)3-10(8)11/h3-4,8-9H,2,5-6H2,1H3.
What are the key properties of 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone?
1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone has a molecular weight of 291.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone is sourced from PubChem (CID 24827018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).