1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C14H11BrN2O2 — CID 82702738

IUPAC1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(Br)cc1C#N
InChIInChI=1S/C14H11BrN2O2/c1-8-5-12(14(18)19)9(2)17(8)13-4-3-11(15)6-10(13)7-16/h3-6H,1-2H3,(H,18,19)
InChIKeyQMGWLKFZHDDOGM-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.43
Rot. Bonds2

About 1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 82702738) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID82702738
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(Br)cc1C#N
InChIInChI=1S/C14H11BrN2O2/c1-8-5-12(14(18)19)9(2)17(8)13-4-3-11(15)6-10(13)7-16/h3-6H,1-2H3,(H,18,19)
InChIKeyQMGWLKFZHDDOGM-UHFFFAOYSA-N
XLogP3.43
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 43805801
5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 82708807
1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 64920064
1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 104847958
2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
CID 82703669
1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 65470007
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 43145731
5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid
CID 114892333
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
2-(4-bromo-2-cyanoanilino)-4-methylbenzoic acid
CID 82704272
5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile
CID 82708719

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 82702738) is 1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccc(Br)cc1C#N.
What is the InChIKey of 1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is QMGWLKFZHDDOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-8-5-12(14(18)19)9(2)17(8)13-4-3-11(15)6-10(13)7-16/h3-6H,1-2H3,(H,18,19).
What are the key properties of 1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 319.16 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82702738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).