ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate

C15H14N2O5 — CID 22079558

IUPACethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2=CC=NC2(C=O)[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O5/c1-2-22-14(19)12-5-3-11(4-6-12)9-13-7-8-16-15(13,10-18)17(20)21/h3-8,10H,2,9H2,1H3
InChIKeyZEUUZCWTUZHSST-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.59
Rot. Bonds6

About ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate

ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate (PubChem CID 22079558) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate
PubChem CID22079558
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Nameethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2=CC=NC2(C=O)[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O5/c1-2-22-14(19)12-5-3-11(4-6-12)9-13-7-8-16-15(13,10-18)17(20)21/h3-8,10H,2,9H2,1H3
InChIKeyZEUUZCWTUZHSST-UHFFFAOYSA-N
XLogP1.59
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate (CID 22079558) is ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate is CCOC(=O)c1ccc(CC2=CC=NC2(C=O)[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate?
The InChIKey is ZEUUZCWTUZHSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-2-22-14(19)12-5-3-11(4-6-12)9-13-7-8-16-15(13,10-18)17(20)21/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate?
ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate has a molecular weight of 302.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate is sourced from PubChem (CID 22079558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).