8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene

C15H12N2O — CID 122375454

IUPAC8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene
SMILES[O-][n+]1c2c3c(nccc3c3ccccc31)CCC2
InChIInChI=1S/C15H12N2O/c18-17-13-6-2-1-4-10(13)11-8-9-16-12-5-3-7-14(17)15(11)12/h1-2,4,6,8-9H,3,5,7H2
InChIKeyBFVGFHUIQDZQOG-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.51
Rot. Bonds

About 8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene

8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene (PubChem CID 122375454) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene.

Molecular Properties

Compound Name8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene
PubChem CID122375454
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene
SMILES[O-][n+]1c2c3c(nccc3c3ccccc31)CCC2
InChIInChI=1S/C15H12N2O/c18-17-13-6-2-1-4-10(13)11-8-9-16-12-5-3-7-14(17)15(11)12/h1-2,4,6,8-9H,3,5,7H2
InChIKeyBFVGFHUIQDZQOG-UHFFFAOYSA-N
XLogP2.51
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene?
The IUPAC name of 8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene (CID 122375454) is 8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene.
What is the SMILES notation for 8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene?
The canonical SMILES for 8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene is [O-][n+]1c2c3c(nccc3c3ccccc31)CCC2.
What is the InChIKey of 8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene?
The InChIKey is BFVGFHUIQDZQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O/c18-17-13-6-2-1-4-10(13)11-8-9-16-12-5-3-7-14(17)15(11)12/h1-2,4,6,8-9H,3,5,7H2.
What are the key properties of 8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene?
8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene has a molecular weight of 236.27 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene is sourced from PubChem (CID 122375454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).