6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid

C15H13BrN2O2 — CID 43121522

IUPAC6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccc(Br)cc13)C1CCN2CC1
InChIInChI=1S/C15H13BrN2O2/c16-9-1-2-11-10(7-9)12(15(19)20)14-13(17-11)8-3-5-18(14)6-4-8/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyIWQJLPPIVYHCDI-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.39
Rot. Bonds1

About 6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid

6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid (PubChem CID 43121522) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid
PubChem CID43121522
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccc(Br)cc13)C1CCN2CC1
InChIInChI=1S/C15H13BrN2O2/c16-9-1-2-11-10(7-9)12(15(19)20)14-13(17-11)8-3-5-18(14)6-4-8/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyIWQJLPPIVYHCDI-UHFFFAOYSA-N
XLogP3.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid?
The IUPAC name of 6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid (CID 43121522) is 6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid?
The canonical SMILES for 6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid is O=C(O)c1c2c(nc3ccc(Br)cc13)C1CCN2CC1.
What is the InChIKey of 6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid?
The InChIKey is IWQJLPPIVYHCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c16-9-1-2-11-10(7-9)12(15(19)20)14-13(17-11)8-3-5-18(14)6-4-8/h1-2,7-8H,3-6H2,(H,19,20).
What are the key properties of 6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid?
6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid has a molecular weight of 333.19 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid is sourced from PubChem (CID 43121522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).