5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

C24H14N2O2 — CID 121386080

About 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (PubChem CID 121386080) has the molecular formula C24H14N2O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
• PubChem CID: 121386080
• Molecular Formula: C24H14N2O2
• Molecular Weight: 362.39 g/mol
• Exact Mass: 362.11
• IUPAC Name: 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
• SMILES: O=[N+]([O-])c1ccc2c(c1)-c1ccccc1-n1c3ccccc3c3cccc-2c31
• InChI: InChI=1S/C24H14N2O2/c27-26(28)15-12-13-16-19-8-5-9-20-17-6-1-3-10-22(17)25(24(19)20)23-11-4-2-7-18(23)21(16)14-15/h1-14H
• InChIKey: JWOGIYGLOWWIGY-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 48.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.39
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The IUPAC name of 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (CID 121386080) is 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is O=[N+]([O-])c1ccc2c(c1)-c1ccccc1-n1c3ccccc3c3cccc-2c31.

What is the InChIKey of 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The InChIKey is JWOGIYGLOWWIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O2/c27-26(28)15-12-13-16-19-8-5-9-20-17-6-1-3-10-22(17)25(24(19)20)23-11-4-2-7-18(23)21(16)14-15/h1-14H.

What are the key properties of 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene has a molecular weight of 362.39 g/mol, XLogP of 6.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 121386080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).