2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid

C14H10BrN3O3 — CID 107792698

IUPAC2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESN#Cc1ccc(NC(=O)c2cccn2CC(=O)O)c(Br)c1
InChIInChI=1S/C14H10BrN3O3/c15-10-6-9(7-16)3-4-11(10)17-14(21)12-2-1-5-18(12)8-13(19)20/h1-6H,8H2,(H,17,21)(H,19,20)
InChIKeyAXBPPSKCLUDRPH-UHFFFAOYSA-N
MW348.16 g/mol
LogP2.46
Rot. Bonds4

About 2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 107792698) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is 2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID107792698
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC Name2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESN#Cc1ccc(NC(=O)c2cccn2CC(=O)O)c(Br)c1
InChIInChI=1S/C14H10BrN3O3/c15-10-6-9(7-16)3-4-11(10)17-14(21)12-2-1-5-18(12)8-13(19)20/h1-6H,8H2,(H,17,21)(H,19,20)
InChIKeyAXBPPSKCLUDRPH-UHFFFAOYSA-N
XLogP2.46
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 107602497
N-(2-bromo-4-cyanophenyl)-2-ethylbenzamide
CID 103817725
6-[(2-bromo-4-cyanophenyl)carbamoyl]pyridine-2-carboxylic acid
CID 107792674
3-amino-N-(2-bromo-4-cyanophenyl)-1H-pyrazole-5-carboxamide
CID 107796825
N-(2-bromo-4-cyanophenyl)-2-cyanoacetamide
CID 107790761
2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79321753
2,5-dibromo-N-(2-bromo-4-cyanophenyl)benzamide
CID 114371240
N-(2-bromo-4-cyanophenyl)-1H-pyrazole-4-carboxamide
CID 61259361
3-bromo-N-(2-bromo-4-cyanophenyl)-2-fluorobenzamide
CID 106544569
2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid
CID 79322484
2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 83170475
2-[2-[(4-methylphenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325224

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid (CID 107792698) is 2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid is N#Cc1ccc(NC(=O)c2cccn2CC(=O)O)c(Br)c1.
What is the InChIKey of 2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is AXBPPSKCLUDRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c15-10-6-9(7-16)3-4-11(10)17-14(21)12-2-1-5-18(12)8-13(19)20/h1-6H,8H2,(H,17,21)(H,19,20).
What are the key properties of 2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 348.16 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 107792698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).