4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C10H11N3O2 — CID 600712

IUPAC4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESO=[N+]([O-])c1ccc2c(c1)N1CCN2CC1
InChIInChI=1S/C10H11N3O2/c14-13(15)8-1-2-9-10(7-8)12-5-3-11(9)4-6-12/h1-2,7H,3-6H2
InChIKeyFDSGCBWGOUINFS-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.23
Rot. Bonds1

About 4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 600712) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID600712
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESO=[N+]([O-])c1ccc2c(c1)N1CCN2CC1
InChIInChI=1S/C10H11N3O2/c14-13(15)8-1-2-9-10(7-8)12-5-3-11(9)4-6-12/h1-2,7H,3-6H2
InChIKeyFDSGCBWGOUINFS-UHFFFAOYSA-N
XLogP1.23
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3829099
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CID 2731658
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737324
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55080250
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 600712) is 4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is O=[N+]([O-])c1ccc2c(c1)N1CCN2CC1.
What is the InChIKey of 4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is FDSGCBWGOUINFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c14-13(15)8-1-2-9-10(7-8)12-5-3-11(9)4-6-12/h1-2,7H,3-6H2.
What are the key properties of 4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 205.22 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 600712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).