1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone

C12H14N6O10 — CID 151845032

IUPAC1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone
SMILESCC(=O)N1C2CC3N(C(C)=O)C(CC1C3([N+](=O)[O-])[N+](=O)[O-])C2([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H14N6O10/c1-5(19)13-7-3-9-12(17(25)26,18(27)28)8(13)4-10(14(9)6(2)20)11(7,15(21)22)16(23)24/h7-10H,3-4H2,1-2H3
InChIKeySHLYMYMIPLDGFQ-UHFFFAOYSA-N
MW402.28 g/mol
LogP-1.52
Rot. Bonds4

About 1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone

1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone (PubChem CID 151845032) has the molecular formula C12H14N6O10 and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone.

Molecular Properties

Compound Name1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone
PubChem CID151845032
Molecular FormulaC12H14N6O10
Molecular Weight402.28 g/mol
Exact Mass402.08
IUPAC Name1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone
SMILESCC(=O)N1C2CC3N(C(C)=O)C(CC1C3([N+](=O)[O-])[N+](=O)[O-])C2([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H14N6O10/c1-5(19)13-7-3-9-12(17(25)26,18(27)28)8(13)4-10(14(9)6(2)20)11(7,15(21)22)16(23)24/h7-10H,3-4H2,1-2H3
InChIKeySHLYMYMIPLDGFQ-UHFFFAOYSA-N
XLogP-1.52
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 5-1.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone?
The IUPAC name of 1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone (CID 151845032) is 1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone.
What is the SMILES notation for 1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone?
The canonical SMILES for 1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone is CC(=O)N1C2CC3N(C(C)=O)C(CC1C3([N+](=O)[O-])[N+](=O)[O-])C2([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone?
The InChIKey is SHLYMYMIPLDGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O10/c1-5(19)13-7-3-9-12(17(25)26,18(27)28)8(13)4-10(14(9)6(2)20)11(7,15(21)22)16(23)24/h7-10H,3-4H2,1-2H3.
What are the key properties of 1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone?
1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone has a molecular weight of 402.28 g/mol, XLogP of -1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone is sourced from PubChem (CID 151845032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).