[2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C15H15BrN2O3 — CID 17462203

IUPAC[2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCc1cccc(NC(=O)COC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C15H15BrN2O3/c1-2-10-4-3-5-12(6-10)18-14(19)9-21-15(20)13-7-11(16)8-17-13/h3-8,17H,2,9H2,1H3,(H,18,19)
InChIKeyYNMWSRADCSHDGF-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.14
Rot. Bonds5

About [2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 17462203) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID17462203
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCc1cccc(NC(=O)COC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C15H15BrN2O3/c1-2-10-4-3-5-12(6-10)18-14(19)9-21-15(20)13-7-11(16)8-17-13/h3-8,17H,2,9H2,1H3,(H,18,19)
InChIKeyYNMWSRADCSHDGF-UHFFFAOYSA-N
XLogP3.14
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 17462203) is [2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is CCc1cccc(NC(=O)COC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is YNMWSRADCSHDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-2-10-4-3-5-12(6-10)18-14(19)9-21-15(20)13-7-11(16)8-17-13/h3-8,17H,2,9H2,1H3,(H,18,19).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 351.20 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17462203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).