7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C10H10N2O4 — CID 134327645

IUPAC7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESO=[N+]([O-])c1cc2c3c(c1)OCCN3CCO2
InChIInChI=1S/C10H10N2O4/c13-12(14)7-5-8-10-9(6-7)16-4-2-11(10)1-3-15-8/h5-6H,1-4H2
InChIKeyRUPUBEWRWZILLK-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.19
Rot. Bonds1

About 7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 134327645) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID134327645
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESO=[N+]([O-])c1cc2c3c(c1)OCCN3CCO2
InChIInChI=1S/C10H10N2O4/c13-12(14)7-5-8-10-9(6-7)16-4-2-11(10)1-3-15-8/h5-6H,1-4H2
InChIKeyRUPUBEWRWZILLK-UHFFFAOYSA-N
XLogP1.19
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine
CID 102068424
10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 166335427
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CID 80751905
4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 67263378
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
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9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
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Frequently Asked Questions

What is the IUPAC name of 7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 134327645) is 7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is O=[N+]([O-])c1cc2c3c(c1)OCCN3CCO2.
What is the InChIKey of 7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is RUPUBEWRWZILLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c13-12(14)7-5-8-10-9(6-7)16-4-2-11(10)1-3-15-8/h5-6H,1-4H2.
What are the key properties of 7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 222.20 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 134327645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).