10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione

C11H7N7O2 — CID 14642071

IUPAC10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione
SMILES[N-]=[N+]=NC1(N=[N+]=[N-])C(=O)c2cccc3c2N(CC3)C1=O
InChIInChI=1S/C11H7N7O2/c12-16-14-11(15-17-13)9(19)7-3-1-2-6-4-5-18(8(6)7)10(11)20/h1-3H,4-5H2
InChIKeyKSEGBHVRSMLIOP-UHFFFAOYSA-N
MW269.22 g/mol
LogP2.09
Rot. Bonds2

About 10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione

10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione (PubChem CID 14642071) has the molecular formula C11H7N7O2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione.

Molecular Properties

Compound Name10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione
PubChem CID14642071
Molecular FormulaC11H7N7O2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione
SMILES[N-]=[N+]=NC1(N=[N+]=[N-])C(=O)c2cccc3c2N(CC3)C1=O
InChIInChI=1S/C11H7N7O2/c12-16-14-11(15-17-13)9(19)7-3-1-2-6-4-5-18(8(6)7)10(11)20/h1-3H,4-5H2
InChIKeyKSEGBHVRSMLIOP-UHFFFAOYSA-N
XLogP2.09
TPSA134.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione?
The IUPAC name of 10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione (CID 14642071) is 10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione.
What is the SMILES notation for 10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione?
The canonical SMILES for 10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione is [N-]=[N+]=NC1(N=[N+]=[N-])C(=O)c2cccc3c2N(CC3)C1=O.
What is the InChIKey of 10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione?
The InChIKey is KSEGBHVRSMLIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N7O2/c12-16-14-11(15-17-13)9(19)7-3-1-2-6-4-5-18(8(6)7)10(11)20/h1-3H,4-5H2.
What are the key properties of 10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione?
10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione has a molecular weight of 269.22 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-diazido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-9,11-dione is sourced from PubChem (CID 14642071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).