[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

C14H13BrN2O3 — CID 8549433

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc[nH]1
InChIInChI=1S/C14H13BrN2O3/c1-9-7-10(15)4-5-11(9)17-13(18)8-20-14(19)12-3-2-6-16-12/h2-7,16H,8H2,1H3,(H,17,18)
InChIKeyURLDDYYFDJNRHB-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.88
Rot. Bonds4

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8549433) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8549433
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc[nH]1
InChIInChI=1S/C14H13BrN2O3/c1-9-7-10(15)4-5-11(9)17-13(18)8-20-14(19)12-3-2-6-16-12/h2-7,16H,8H2,1H3,(H,17,18)
InChIKeyURLDDYYFDJNRHB-UHFFFAOYSA-N
XLogP2.88
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8543923
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502889
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628190
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544807
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30684694
[2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 9310726
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786611
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544216
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8549433) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc[nH]1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is URLDDYYFDJNRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9-7-10(15)4-5-11(9)17-13(18)8-20-14(19)12-3-2-6-16-12/h2-7,16H,8H2,1H3,(H,17,18).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8549433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).