5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid

C13H11BrN2O3 — CID 126638422

IUPAC5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
SMILESCC1(C)Oc2cnccc2-c2[nH]c(C(=O)O)c(Br)c21
InChIInChI=1S/C13H11BrN2O3/c1-13(2)8-9(14)11(12(17)18)16-10(8)6-3-4-15-5-7(6)19-13/h3-5,16H,1-2H3,(H,17,18)
InChIKeyZHJUEEVXBXXRCT-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.16
Rot. Bonds1

About 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid

5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid (PubChem CID 126638422) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
PubChem CID126638422
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
SMILESCC1(C)Oc2cnccc2-c2[nH]c(C(=O)O)c(Br)c21
InChIInChI=1S/C13H11BrN2O3/c1-13(2)8-9(14)11(12(17)18)16-10(8)6-3-4-15-5-7(6)19-13/h3-5,16H,1-2H3,(H,17,18)
InChIKeyZHJUEEVXBXXRCT-UHFFFAOYSA-N
XLogP3.16
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid?
The IUPAC name of 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid (CID 126638422) is 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid.
What is the SMILES notation for 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid?
The canonical SMILES for 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid is CC1(C)Oc2cnccc2-c2[nH]c(C(=O)O)c(Br)c21.
What is the InChIKey of 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid?
The InChIKey is ZHJUEEVXBXXRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-13(2)8-9(14)11(12(17)18)16-10(8)6-3-4-15-5-7(6)19-13/h3-5,16H,1-2H3,(H,17,18).
What are the key properties of 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid?
5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid has a molecular weight of 323.15 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid is sourced from PubChem (CID 126638422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).