7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene

C28H15BrN2O2 — CID 142323826

About 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene

7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene (PubChem CID 142323826) has the molecular formula C28H15BrN2O2 and a molecular weight of 491.34 g/mol. Its IUPAC name is 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene.

Molecular Properties

• Compound Name: 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene
• PubChem CID: 142323826
• Molecular Formula: C28H15BrN2O2
• Molecular Weight: 491.34 g/mol
• Exact Mass: 490.03
• IUPAC Name: 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene
• SMILES: O=[N+]([O-])c1ccc(Br)cc1-c1ccc2cc3c4cccc5c6ccccc6n(c3cc2c1)c54
• InChI: InChI=1S/C28H15BrN2O2/c29-19-10-11-26(31(32)33)23(15-19)17-9-8-16-13-24-22-6-3-5-21-20-4-1-2-7-25(20)30(28(21)22)27(24)14-18(16)12-17/h1-15H
• InChIKey: PWIHYICPHQUYAU-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 47.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.34
LogP ≤ 5	8.33
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 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene?

The IUPAC name of 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene (CID 142323826) is 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene.

What is the SMILES notation for 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene?

The canonical SMILES for 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene is O=[N+]([O-])c1ccc(Br)cc1-c1ccc2cc3c4cccc5c6ccccc6n(c3cc2c1)c54.

What is the InChIKey of 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene?

The InChIKey is PWIHYICPHQUYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15BrN2O2/c29-19-10-11-26(31(32)33)23(15-19)17-9-8-16-13-24-22-6-3-5-21-20-4-1-2-7-25(20)30(28(21)22)27(24)14-18(16)12-17/h1-15H.

What are the key properties of 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene?

7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene has a molecular weight of 491.34 g/mol, XLogP of 8.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 142323826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).