4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide

C14H12BrN3O — CID 62065175

IUPAC4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1ccc(C#N)cc1NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C14H12BrN3O/c1-9-3-4-10(7-16)5-12(9)17-14(19)13-6-11(15)8-18(13)2/h3-6,8H,1-2H3,(H,17,19)
InChIKeyTZHKRXHHWCPSKY-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.22
Rot. Bonds2

About 4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide

4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 62065175) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide
PubChem CID62065175
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1ccc(C#N)cc1NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C14H12BrN3O/c1-9-3-4-10(7-16)5-12(9)17-14(19)13-6-11(15)8-18(13)2/h3-6,8H,1-2H3,(H,17,19)
InChIKeyTZHKRXHHWCPSKY-UHFFFAOYSA-N
XLogP3.22
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-chloro-N-(5-cyano-2-methylphenyl)benzamide
CID 47475858
4-bromo-N-(3,4-dimethylphenyl)-1-methylpyrrole-2-carboxamide
CID 43410978
4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 60698312
2-bromo-N-(5-cyano-2-methylphenyl)furan-3-carboxamide
CID 106852116
4-bromo-N-(6-bromo-2-methyl-3-pyridinyl)-1-methylpyrrole-2-carboxamide
CID 113349883
6-bromo-N-(5-cyano-2-methylphenyl)pyridine-3-carboxamide
CID 66464924
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
4-bromo-N-(3-chloro-2-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 43411021
N-(5-cyano-2-methylphenyl)-3-hydroxypyridine-2-carboxamide
CID 62103587
4-bromo-N-(2-chloro-4-cyanophenyl)-1-ethylpyrrole-2-carboxamide
CID 103811088
N-(5-cyano-2-methylphenyl)-2,3-dimethylbenzamide
CID 47475875
N-(5-cyano-2-methylphenyl)-5-methylfuran-2-carboxamide
CID 47475916

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide (CID 62065175) is 4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide is Cc1ccc(C#N)cc1NC(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is TZHKRXHHWCPSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-9-3-4-10(7-16)5-12(9)17-14(19)13-6-11(15)8-18(13)2/h3-6,8H,1-2H3,(H,17,19).
What are the key properties of 4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide?
4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 318.17 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 62065175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).