5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid

C11H13BrN2O2 — CID 79114684

IUPAC5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid
SMILESCC(C)(C#N)CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C11H13BrN2O2/c1-11(2,7-13)3-4-14-6-8(10(15)16)5-9(14)12/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyFWHMIIQBBVWTCC-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.89
Rot. Bonds4

About 5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid

5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid (PubChem CID 79114684) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid
PubChem CID79114684
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid
SMILESCC(C)(C#N)CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C11H13BrN2O2/c1-11(2,7-13)3-4-14-6-8(10(15)16)5-9(14)12/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyFWHMIIQBBVWTCC-UHFFFAOYSA-N
XLogP2.89
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-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

1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid
CID 79112925
5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid
CID 79114055
5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid
CID 79113729
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid
CID 103003681
5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid
CID 79114994
5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid
CID 82869902
5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
CID 79113233
5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid
CID 107043994
5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 106792207
2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid
CID 106713025
5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid
CID 79114500
5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
CID 79113888

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid (CID 79114684) is 5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid is CC(C)(C#N)CCn1cc(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid?
The InChIKey is FWHMIIQBBVWTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-11(2,7-13)3-4-14-6-8(10(15)16)5-9(14)12/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid?
5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid has a molecular weight of 285.14 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 79114684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).