ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate

C16H15ClN2O5 — CID 10712873

IUPACethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate
SMILESCCOC(=O)C1(O)C(=O)N2CCNC2=C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O5/c1-2-24-15(22)16(23)11(13-18-7-8-19(13)14(16)21)12(20)9-3-5-10(17)6-4-9/h3-6,18,23H,2,7-8H2,1H3
InChIKeyKNNKCOWORFWKOP-UHFFFAOYSA-N
MW350.76 g/mol
LogP0.47
Rot. Bonds4

About ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate

ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate (PubChem CID 10712873) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate
PubChem CID10712873
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Nameethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate
SMILESCCOC(=O)C1(O)C(=O)N2CCNC2=C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O5/c1-2-24-15(22)16(23)11(13-18-7-8-19(13)14(16)21)12(20)9-3-5-10(17)6-4-9/h3-6,18,23H,2,7-8H2,1H3
InChIKeyKNNKCOWORFWKOP-UHFFFAOYSA-N
XLogP0.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate with MolForge

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Related Compounds

(4-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-7-yl]methanone
CID 175690563
ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate
CID 141232214
17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 71544989
ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 102368524
ethyl 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479023
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid
CID 124528367
4-chloro-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 51299854
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 2-(4-chlorophenyl)-3-piperazin-1-ylprop-2-enoate
CID 56625336
N-[5-chloro-2-(propylamino)phenyl]-4-(2-oxoimidazolidin-1-yl)benzamide
CID 75382285

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate?
The IUPAC name of ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate (CID 10712873) is ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate is CCOC(=O)C1(O)C(=O)N2CCNC2=C1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate?
The InChIKey is KNNKCOWORFWKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c1-2-24-15(22)16(23)11(13-18-7-8-19(13)14(16)21)12(20)9-3-5-10(17)6-4-9/h3-6,18,23H,2,7-8H2,1H3.
What are the key properties of ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate?
ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate has a molecular weight of 350.76 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate is sourced from PubChem (CID 10712873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).