12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene

C24H12N2O3 — CID 153304589

About 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene

12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene (PubChem CID 153304589) has the molecular formula C24H12N2O3 and a molecular weight of 376.37 g/mol. Its IUPAC name is 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
• PubChem CID: 153304589
• Molecular Formula: C24H12N2O3
• Molecular Weight: 376.37 g/mol
• Exact Mass: 376.08
• IUPAC Name: 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
• SMILES: O=[N+]([O-])c1cccc2c3cccc4oc5ccc6c7ccccc7n(c12)c6c5c43
• InChI: InChI=1S/C24H12N2O3/c27-26(28)18-9-3-7-15-14-6-4-10-19-21(14)22-20(29-19)12-11-16-13-5-1-2-8-17(13)25(23(15)18)24(16)22/h1-12H
• InChIKey: JDYCAYNDHWSKDU-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 60.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.37
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

The IUPAC name of 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene (CID 153304589) is 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene is O=[N+]([O-])c1cccc2c3cccc4oc5ccc6c7ccccc7n(c12)c6c5c43.

What is the InChIKey of 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

The InChIKey is JDYCAYNDHWSKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2O3/c27-26(28)18-9-3-7-15-14-6-4-10-19-21(14)22-20(29-19)12-11-16-13-5-1-2-8-17(13)25(23(15)18)24(16)22/h1-12H.

What are the key properties of 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene has a molecular weight of 376.37 g/mol, XLogP of 6.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 153304589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).