2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene

C21H20N2O3 — CID 3316951

IUPAC2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene
SMILESCN1c2ccccc2C2(C)CCCC3=Cc4cccc([N+](=O)[O-])c4OC312
InChIInChI=1S/C21H20N2O3/c1-20-12-6-8-15-13-14-7-5-11-18(23(24)25)19(14)26-21(15,20)22(2)17-10-4-3-9-16(17)20/h3-5,7,9-11,13H,6,8,12H2,1-2H3
InChIKeyAOQKMJVGELKIIG-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.66
Rot. Bonds1

About 2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene

2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene (PubChem CID 3316951) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene.

Molecular Properties

Compound Name2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene
PubChem CID3316951
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene
SMILESCN1c2ccccc2C2(C)CCCC3=Cc4cccc([N+](=O)[O-])c4OC312
InChIInChI=1S/C21H20N2O3/c1-20-12-6-8-15-13-14-7-5-11-18(23(24)25)19(14)26-21(15,20)22(2)17-10-4-3-9-16(17)20/h3-5,7,9-11,13H,6,8,12H2,1-2H3
InChIKeyAOQKMJVGELKIIG-UHFFFAOYSA-N
XLogP4.66
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene?
The IUPAC name of 2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene (CID 3316951) is 2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene.
What is the SMILES notation for 2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene?
The canonical SMILES for 2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene is CN1c2ccccc2C2(C)CCCC3=Cc4cccc([N+](=O)[O-])c4OC312.
What is the InChIKey of 2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene?
The InChIKey is AOQKMJVGELKIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-20-12-6-8-15-13-14-7-5-11-18(23(24)25)19(14)26-21(15,20)22(2)17-10-4-3-9-16(17)20/h3-5,7,9-11,13H,6,8,12H2,1-2H3.
What are the key properties of 2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene?
2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene has a molecular weight of 348.40 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-19-nitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene is sourced from PubChem (CID 3316951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).