1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid

C13H16BrNO2 — CID 114605439

IUPAC1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1CC1CC2CCC1C2
InChIInChI=1S/C13H16BrNO2/c14-11-5-12(13(16)17)15(7-11)6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2,(H,16,17)
InChIKeyVGHGXBRUCVDZED-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.38
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid

1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid (PubChem CID 114605439) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid
PubChem CID114605439
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1CC1CC2CCC1C2
InChIInChI=1S/C13H16BrNO2/c14-11-5-12(13(16)17)15(7-11)6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2,(H,16,17)
InChIKeyVGHGXBRUCVDZED-UHFFFAOYSA-N
XLogP3.38
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-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

Related Compounds

4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid
CID 107414896
4-bromo-1-(2-cyclopropylethyl)pyrrole-2-carboxylic acid
CID 114605862
1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid
CID 79552080
4-iodo-1-[(2-methylcyclopropyl)methyl]pyrrole-2-carboxylic acid
CID 114606643
1-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodopyrimidine-2,4-dione
CID 79785172
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidine-2,5-dione
CID 98186318
4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid
CID 114605258
4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid
CID 106003546
1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-2-carboxylic acid
CID 79558379
4-bromo-1-(2-ethylbutyl)pyrrole-2-carboxylic acid
CID 114606884
5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid
CID 104538834
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 104541247

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid (CID 114605439) is 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid is O=C(O)c1cc(Br)cn1CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid?
The InChIKey is VGHGXBRUCVDZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-5-12(13(16)17)15(7-11)6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2,(H,16,17).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid?
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid has a molecular weight of 298.18 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid is sourced from PubChem (CID 114605439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).