10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

C21H20BrNO2 — CID 21230073

IUPAC10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1NC(c1ccccc1Br)C1C3CCC(C3)C21
InChIInChI=1S/C21H20BrNO2/c22-16-7-2-1-4-13(16)20-18-12-9-8-11(10-12)17(18)14-5-3-6-15(21(24)25)19(14)23-20/h1-7,11-12,17-18,20,23H,8-10H2,(H,24,25)
InChIKeyJRFQAXBSWDUOSA-UHFFFAOYSA-N
MW398.30 g/mol
LogP5.44
Rot. Bonds2

About 10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 21230073) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is 10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

Molecular Properties

Compound Name10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
PubChem CID21230073
Molecular FormulaC21H20BrNO2
Molecular Weight398.30 g/mol
Exact Mass397.07
IUPAC Name10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1NC(c1ccccc1Br)C1C3CCC(C3)C21
InChIInChI=1S/C21H20BrNO2/c22-16-7-2-1-4-13(16)20-18-12-9-8-11(10-12)17(18)14-5-3-6-15(21(24)25)19(14)23-20/h1-7,11-12,17-18,20,23H,8-10H2,(H,24,25)
InChIKeyJRFQAXBSWDUOSA-UHFFFAOYSA-N
XLogP5.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The IUPAC name of 10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 21230073) is 10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.
What is the SMILES notation for 10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The canonical SMILES for 10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is O=C(O)c1cccc2c1NC(c1ccccc1Br)C1C3CCC(C3)C21.
What is the InChIKey of 10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is JRFQAXBSWDUOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO2/c22-16-7-2-1-4-13(16)20-18-12-9-8-11(10-12)17(18)14-5-3-6-15(21(24)25)19(14)23-20/h1-7,11-12,17-18,20,23H,8-10H2,(H,24,25).
What are the key properties of 10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 21230073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).