1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone

C12H13N5O7 — CID 86304391

IUPAC1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone
SMILESCC(=O)N1C=C([N+](=O)[O-])C2N(C(C)=O)C=C([N+](=O)[O-])C1N2C(C)=O
InChIInChI=1S/C12H13N5O7/c1-6(18)13-4-9(16(21)22)12-14(7(2)19)5-10(17(23)24)11(13)15(12)8(3)20/h4-5,11-12H,1-3H3
InChIKeyVQWOOIPOYPCXFI-UHFFFAOYSA-N
MW339.26 g/mol
LogP-0.55
Rot. Bonds2

About 1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone

1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone (PubChem CID 86304391) has the molecular formula C12H13N5O7 and a molecular weight of 339.26 g/mol. Its IUPAC name is 1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone.

Molecular Properties

Compound Name1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone
PubChem CID86304391
Molecular FormulaC12H13N5O7
Molecular Weight339.26 g/mol
Exact Mass339.08
IUPAC Name1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone
SMILESCC(=O)N1C=C([N+](=O)[O-])C2N(C(C)=O)C=C([N+](=O)[O-])C1N2C(C)=O
InChIInChI=1S/C12H13N5O7/c1-6(18)13-4-9(16(21)22)12-14(7(2)19)5-10(17(23)24)11(13)15(12)8(3)20/h4-5,11-12H,1-3H3
InChIKeyVQWOOIPOYPCXFI-UHFFFAOYSA-N
XLogP-0.55
TPSA147.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone?
The IUPAC name of 1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone (CID 86304391) is 1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone.
What is the SMILES notation for 1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone?
The canonical SMILES for 1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone is CC(=O)N1C=C([N+](=O)[O-])C2N(C(C)=O)C=C([N+](=O)[O-])C1N2C(C)=O.
What is the InChIKey of 1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone?
The InChIKey is VQWOOIPOYPCXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O7/c1-6(18)13-4-9(16(21)22)12-14(7(2)19)5-10(17(23)24)11(13)15(12)8(3)20/h4-5,11-12H,1-3H3.
What are the key properties of 1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone?
1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone has a molecular weight of 339.26 g/mol, XLogP of -0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,9-diacetyl-4,8-dinitro-2,6,9-triazabicyclo[3.3.1]nona-3,7-dien-2-yl)ethanone is sourced from PubChem (CID 86304391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).