[2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate

C10H11BrN2O3 — CID 18203667

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESC=CCNC(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C10H11BrN2O3/c1-2-3-12-9(14)6-16-10(15)8-4-7(11)5-13-8/h2,4-5,13H,1,3,6H2,(H,12,14)
InChIKeyMHEQFBZXIODDTR-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.24
Rot. Bonds5

About [2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18203667) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18203667
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESC=CCNC(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C10H11BrN2O3/c1-2-3-12-9(14)6-16-10(15)8-4-7(11)5-13-8/h2,4-5,13H,1,3,6H2,(H,12,14)
InChIKeyMHEQFBZXIODDTR-UHFFFAOYSA-N
XLogP1.24
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203794
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate
CID 2623905
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203621
[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203717
[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate
CID 2645392
[2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate
CID 18123166
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18128411
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572044
[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571579
(2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate
CID 18203618
4-bromo-N-methoxy-1H-pyrrole-2-carboxamide
CID 103608505

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18203667) is [2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate is C=CCNC(=O)COC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is MHEQFBZXIODDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c1-2-3-12-9(14)6-16-10(15)8-4-7(11)5-13-8/h2,4-5,13H,1,3,6H2,(H,12,14).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 287.11 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18203667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).