2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid

C16H16BrNO2 — CID 116983663

About 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid

2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid (PubChem CID 116983663) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
• PubChem CID: 116983663
• Molecular Formula: C16H16BrNO2
• Molecular Weight: 334.21 g/mol
• Exact Mass: 333.04
• IUPAC Name: 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
• SMILES: Cc1c(Br)c2cc(C3CC3C(=O)O)cc3c2n1CCC3
• InChI: InChI=1S/C16H16BrNO2/c1-8-14(17)13-6-10(11-7-12(11)16(19)20)5-9-3-2-4-18(8)15(9)13/h5-6,11-12H,2-4,7H2,1H3,(H,19,20)
• InChIKey: GFYJQCMGHNUSSY-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 42.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.21
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid?

The IUPAC name of 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid (CID 116983663) is 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid is Cc1c(Br)c2cc(C3CC3C(=O)O)cc3c2n1CCC3.

What is the InChIKey of 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid?

The InChIKey is GFYJQCMGHNUSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-8-14(17)13-6-10(11-7-12(11)16(19)20)5-9-3-2-4-18(8)15(9)13/h5-6,11-12H,2-4,7H2,1H3,(H,19,20).

What are the key properties of 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid?

2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid has a molecular weight of 334.21 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116983663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).