ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate

C9H12N2O5 — CID 91232304

IUPACethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc([N+](=O)[O-])c1COC
InChIInChI=1S/C9H12N2O5/c1-3-16-9(12)8-6(5-15-2)7(4-10-8)11(13)14/h4,10H,3,5H2,1-2H3
InChIKeyREUSIQLBDFRMCD-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.25
Rot. Bonds5

About ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate

ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate (PubChem CID 91232304) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate
PubChem CID91232304
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Nameethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc([N+](=O)[O-])c1COC
InChIInChI=1S/C9H12N2O5/c1-3-16-9(12)8-6(5-15-2)7(4-10-8)11(13)14/h4,10H,3,5H2,1-2H3
InChIKeyREUSIQLBDFRMCD-UHFFFAOYSA-N
XLogP1.25
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate
CID 10733417
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate
CID 130007030
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
ethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
CID 164851464
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 3-methyl-4-nitrothiophene-2-carboxylate
CID 126513012
ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134660258
ethyl 3-(methoxymethyl)-4-oxo-1H-quinoline-2-carboxylate
CID 66789845
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate (CID 91232304) is ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc([N+](=O)[O-])c1COC.
What is the InChIKey of ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate?
The InChIKey is REUSIQLBDFRMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-3-16-9(12)8-6(5-15-2)7(4-10-8)11(13)14/h4,10H,3,5H2,1-2H3.
What are the key properties of ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate?
ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate has a molecular weight of 228.20 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methoxymethyl)-4-nitro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 91232304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).