8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene

C19H11NO2 — CID 56947473

IUPAC8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene
SMILES[O-][n+]1c2ccccc2c2c3c(cccc31)-c1ccccc1O2
InChIInChI=1S/C19H11NO2/c21-20-15-9-3-1-7-14(15)19-18-13(8-5-10-16(18)20)12-6-2-4-11-17(12)22-19/h1-11H
InChIKeyVKLPSRIOJUKJLJ-UHFFFAOYSA-N
MW285.30 g/mol
LogP4.40
Rot. Bonds

About 8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene

8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene (PubChem CID 56947473) has the molecular formula C19H11NO2 and a molecular weight of 285.30 g/mol. Its IUPAC name is 8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene
PubChem CID56947473
Molecular FormulaC19H11NO2
Molecular Weight285.30 g/mol
Exact Mass285.08
IUPAC Name8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene
SMILES[O-][n+]1c2ccccc2c2c3c(cccc31)-c1ccccc1O2
InChIInChI=1S/C19H11NO2/c21-20-15-9-3-1-7-14(15)19-18-13(8-5-10-16(18)20)12-6-2-4-11-17(12)22-19/h1-11H
InChIKeyVKLPSRIOJUKJLJ-UHFFFAOYSA-N
XLogP4.40
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 54.40
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_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene with MolForge

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Related Compounds

8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-amine
CID 149297949
14-chloro-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 142726104
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaene
CID 171757612
12-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 129229617
20-(6-triphenylen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 90336882
12-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-12-yl)phenyl]-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 118145223
trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane
CID 139372993
N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine
CID 146509754
3-oxatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),2(4),5,7,9,11,13-heptaene
CID 71361424
14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 176590386
20-[3-(3-phenanthren-2-ylphenyl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 90065758

Frequently Asked Questions

What is the IUPAC name of 8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene?
The IUPAC name of 8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene (CID 56947473) is 8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene.
What is the SMILES notation for 8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene?
The canonical SMILES for 8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene is [O-][n+]1c2ccccc2c2c3c(cccc31)-c1ccccc1O2.
What is the InChIKey of 8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene?
The InChIKey is VKLPSRIOJUKJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO2/c21-20-15-9-3-1-7-14(15)19-18-13(8-5-10-16(18)20)12-6-2-4-11-17(12)22-19/h1-11H.
What are the key properties of 8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene?
8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene has a molecular weight of 285.30 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxido-20-oxa-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 56947473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).