2,9-dimethyl-17,19-dinitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene

C21H19N3O5 — CID 4252488

IUPAC2,9-dimethyl-17,19-dinitro-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=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4OC312
InChIInChI=1S/C21H19N3O5/c1-20-9-5-6-14-10-13-11-15(23(25)26)12-18(24(27)28)19(13)29-21(14,20)22(2)17-8-4-3-7-16(17)20/h3-4,7-8,10-12H,5-6,9H2,1-2H3
InChIKeyWZPULXTWYBZUOB-UHFFFAOYSA-N
MW393.40 g/mol
LogP4.57
Rot. Bonds2

About 2,9-dimethyl-17,19-dinitro-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-17,19-dinitro-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 4252488) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2,9-dimethyl-17,19-dinitro-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-17,19-dinitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene
PubChem CID4252488
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name2,9-dimethyl-17,19-dinitro-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=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4OC312
InChIInChI=1S/C21H19N3O5/c1-20-9-5-6-14-10-13-11-15(23(25)26)12-18(24(27)28)19(13)29-21(14,20)22(2)17-8-4-3-7-16(17)20/h3-4,7-8,10-12H,5-6,9H2,1-2H3
InChIKeyWZPULXTWYBZUOB-UHFFFAOYSA-N
XLogP4.57
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-17,19-dinitro-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-17,19-dinitro-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,13,15(20),16,18-heptaene (CID 4252488) is 2,9-dimethyl-17,19-dinitro-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-17,19-dinitro-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-17,19-dinitro-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=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4OC312.
What is the InChIKey of 2,9-dimethyl-17,19-dinitro-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 WZPULXTWYBZUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-20-9-5-6-14-10-13-11-15(23(25)26)12-18(24(27)28)19(13)29-21(14,20)22(2)17-8-4-3-7-16(17)20/h3-4,7-8,10-12H,5-6,9H2,1-2H3.
What are the key properties of 2,9-dimethyl-17,19-dinitro-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-17,19-dinitro-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 393.40 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-17,19-dinitro-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 4252488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).