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

C14H12BrNO3 — CID 160876747

IUPAC5-bromo-7,7-dimethyl-8-oxa-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
SMILESCC1(C)Oc2cnccc2C2=C1C(Br)=C(C(=O)O)C2
InChIInChI=1S/C14H12BrNO3/c1-14(2)11-8(5-9(12(11)15)13(17)18)7-3-4-16-6-10(7)19-14/h3-4,6H,5H2,1-2H3,(H,17,18)
InChIKeySMMNRHAPODDXMW-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.14
Rot. Bonds1

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

5-bromo-7,7-dimethyl-8-oxa-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid (PubChem CID 160876747) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 5-bromo-7,7-dimethyl-8-oxa-11-azatricyclo[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-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
PubChem CID160876747
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name5-bromo-7,7-dimethyl-8-oxa-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
SMILESCC1(C)Oc2cnccc2C2=C1C(Br)=C(C(=O)O)C2
InChIInChI=1S/C14H12BrNO3/c1-14(2)11-8(5-9(12(11)15)13(17)18)7-3-4-16-6-10(7)19-14/h3-4,6H,5H2,1-2H3,(H,17,18)
InChIKeySMMNRHAPODDXMW-UHFFFAOYSA-N
XLogP3.14
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-7,7-dimethyl-8-oxa-11-azatricyclo[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-11-azatricyclo[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-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid (CID 160876747) is 5-bromo-7,7-dimethyl-8-oxa-11-azatricyclo[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-11-azatricyclo[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-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid is CC1(C)Oc2cnccc2C2=C1C(Br)=C(C(=O)O)C2.
What is the InChIKey of 5-bromo-7,7-dimethyl-8-oxa-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid?
The InChIKey is SMMNRHAPODDXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-14(2)11-8(5-9(12(11)15)13(17)18)7-3-4-16-6-10(7)19-14/h3-4,6H,5H2,1-2H3,(H,17,18).
What are the key properties of 5-bromo-7,7-dimethyl-8-oxa-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid?
5-bromo-7,7-dimethyl-8-oxa-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid has a molecular weight of 322.16 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7,7-dimethyl-8-oxa-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid is sourced from PubChem (CID 160876747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).