17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene

C20H22N4O4 — CID 3777516

IUPAC17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene
SMILESO=[N+]([O-])C(=c1ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2)[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4/c25-23(26)19(24(27)28)14-8-9-16-18(12-14)22-17-7-2-1-5-13(17)11-15-6-3-4-10-20(15,22)21-16/h8-9,12,15H,1-7,10-11H2
InChIKeyGHXGBUJRQJRUQY-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.86
Rot. Bonds2

About 17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene

17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene (PubChem CID 3777516) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene.

Molecular Properties

Compound Name17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene
PubChem CID3777516
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene
SMILESO=[N+]([O-])C(=c1ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2)[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4/c25-23(26)19(24(27)28)14-8-9-16-18(12-14)22-17-7-2-1-5-13(17)11-15-6-3-4-10-20(15,22)21-16/h8-9,12,15H,1-7,10-11H2
InChIKeyGHXGBUJRQJRUQY-UHFFFAOYSA-N
XLogP2.86
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.86
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 17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene?
The IUPAC name of 17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene (CID 3777516) is 17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene.
What is the SMILES notation for 17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene?
The canonical SMILES for 17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene is O=[N+]([O-])C(=c1ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2)[N+](=O)[O-].
What is the InChIKey of 17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene?
The InChIKey is GHXGBUJRQJRUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-23(26)19(24(27)28)14-8-9-16-18(12-14)22-17-7-2-1-5-13(17)11-15-6-3-4-10-20(15,22)21-16/h8-9,12,15H,1-7,10-11H2.
What are the key properties of 17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene?
17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene has a molecular weight of 382.42 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene is sourced from PubChem (CID 3777516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).