14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C24H12Br2N2O3 — CID 176724226

About 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 176724226) has the molecular formula C24H12Br2N2O3 and a molecular weight of 536.18 g/mol. Its IUPAC name is 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 176724226
• Molecular Formula: C24H12Br2N2O3
• Molecular Weight: 536.18 g/mol
• Exact Mass: 533.92
• IUPAC Name: 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: O=[N+]([O-])c1cc(Br)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(Br)c1
• InChI: InChI=1S/C24H12Br2N2O3/c25-16-11-13(28(29)30)12-17(26)24(16)27-18-7-3-1-5-14(18)22-19(27)9-10-21-23(22)15-6-2-4-8-20(15)31-21/h1-12H
• InChIKey: KBHNGLGNJVNKIN-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 61.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.18
LogP ≤ 5	8.12
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 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 176724226) is 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is O=[N+]([O-])c1cc(Br)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(Br)c1.

What is the InChIKey of 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is KBHNGLGNJVNKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Br2N2O3/c25-16-11-13(28(29)30)12-17(26)24(16)27-18-7-3-1-5-14(18)22-19(27)9-10-21-23(22)15-6-2-4-8-20(15)31-21/h1-12H.

What are the key properties of 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 536.18 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2,6-dibromo-4-nitrophenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 176724226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).