ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate

C20H18N2O3 — CID 163830402

IUPACethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2N=O)c1C
InChIInChI=1S/C20H18N2O3/c1-3-25-20(23)16-13-19(15-9-5-4-6-10-15)22(14(16)2)18-12-8-7-11-17(18)21-24/h4-13H,3H2,1-2H3
InChIKeyODERBIXZNLMKQO-UHFFFAOYSA-N
MW334.38 g/mol
LogP5.03
Rot. Bonds5

About ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate

ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate (PubChem CID 163830402) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate
PubChem CID163830402
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Nameethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2N=O)c1C
InChIInChI=1S/C20H18N2O3/c1-3-25-20(23)16-13-19(15-9-5-4-6-10-15)22(14(16)2)18-12-8-7-11-17(18)21-24/h4-13H,3H2,1-2H3
InChIKeyODERBIXZNLMKQO-UHFFFAOYSA-N
XLogP5.03
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate
CID 3322552
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
ethyl 2-methyl-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-phenylpyrrole-3-carboxylate
CID 11247902
ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
CID 3322551
ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate
CID 4621410
1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 42785312
ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate
CID 68655496
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate (CID 163830402) is ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2N=O)c1C.
What is the InChIKey of ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate?
The InChIKey is ODERBIXZNLMKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-3-25-20(23)16-13-19(15-9-5-4-6-10-15)22(14(16)2)18-12-8-7-11-17(18)21-24/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate?
ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 163830402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).