ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate

C11H13BrN2O4 — CID 146178021

IUPACethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Br)cn1N/C=C/C(=O)OC
InChIInChI=1S/C11H13BrN2O4/c1-3-18-11(16)9-6-8(12)7-14(9)13-5-4-10(15)17-2/h4-7,13H,3H2,1-2H3/b5-4+
InChIKeyNAKRXBLGOKOBSP-SNAWJCMRSA-N
MW317.14 g/mol
LogP1.66
Rot. Bonds5

About ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate

ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate (PubChem CID 146178021) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate
PubChem CID146178021
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Nameethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Br)cn1N/C=C/C(=O)OC
InChIInChI=1S/C11H13BrN2O4/c1-3-18-11(16)9-6-8(12)7-14(9)13-5-4-10(15)17-2/h4-7,13H,3H2,1-2H3/b5-4+
InChIKeyNAKRXBLGOKOBSP-SNAWJCMRSA-N
XLogP1.66
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate
CID 155376661
ethyl 1-(methylamino)pyrrole-2-carboxylate
CID 90307328
methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate
CID 162514147
methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate
CID 166482193
propyl 4-bromo-1-ethylpyrrole-2-carboxylate
CID 78918335
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
ethyl 1-amino-4-methylpyrrole-2-carboxylate
CID 90069465
ethyl 6-bromo-8-ethoxy-2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 90089878
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759072
methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate
CID 103254828
4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid
CID 114604406

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate (CID 146178021) is ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate is CCOC(=O)c1cc(Br)cn1N/C=C/C(=O)OC.
What is the InChIKey of ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate?
The InChIKey is NAKRXBLGOKOBSP-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-3-18-11(16)9-6-8(12)7-14(9)13-5-4-10(15)17-2/h4-7,13H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate?
ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate has a molecular weight of 317.14 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 146178021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).