1-(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 116983693

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

1-(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 116983693) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 1-(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: 1-(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: 116983693
• Molecular Formula: C16H16BrNO2
• Molecular Weight: 334.21 g/mol
• Exact Mass: 333.04
• IUPAC Name: 1-(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(C3(C(=O)O)CC3)cc3c2n1CCC3
• InChI: InChI=1S/C16H16BrNO2/c1-9-13(17)12-8-11(16(4-5-16)15(19)20)7-10-3-2-6-18(9)14(10)12/h7-8H,2-6H2,1H3,(H,19,20)
• InChIKey: ZLBBMUBPEWOKEH-UHFFFAOYSA-N
• XLogP: 3.77
• 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	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(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 1-(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 116983693) is 1-(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 1-(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 1-(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(C3(C(=O)O)CC3)cc3c2n1CCC3.

What is the InChIKey of 1-(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 ZLBBMUBPEWOKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-9-13(17)12-8-11(16(4-5-16)15(19)20)7-10-3-2-6-18(9)14(10)12/h7-8H,2-6H2,1H3,(H,19,20).

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

1-(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 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(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 116983693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).