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

C15H14BrNO2 — CID 116983585

IUPAC1-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c4c(c2)c(Br)cn4CCC3)CC1
InChIInChI=1S/C15H14BrNO2/c16-12-8-17-5-1-2-9-6-10(7-11(12)13(9)17)15(3-4-15)14(18)19/h6-8H,1-5H2,(H,18,19)
InChIKeyNIMSNFGQFPIXND-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.47
Rot. Bonds2

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

1-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid (PubChem CID 116983585) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 1-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
PubChem CID116983585
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name1-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c4c(c2)c(Br)cn4CCC3)CC1
InChIInChI=1S/C15H14BrNO2/c16-12-8-17-5-1-2-9-6-10(7-11(12)13(9)17)15(3-4-15)14(18)19/h6-8H,1-5H2,(H,18,19)
InChIKeyNIMSNFGQFPIXND-UHFFFAOYSA-N
XLogP3.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-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-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid (CID 116983585) is 1-(3-bromo-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-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-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(c2cc3c4c(c2)c(Br)cn4CCC3)CC1.
What is the InChIKey of 1-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid?
The InChIKey is NIMSNFGQFPIXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c16-12-8-17-5-1-2-9-6-10(7-11(12)13(9)17)15(3-4-15)14(18)19/h6-8H,1-5H2,(H,18,19).
What are the key properties of 1-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid?
1-(3-bromo-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 320.19 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-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 116983585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).