ethyl 1-amino-5-formylpyrrole-2-carboxylate

C8H10N2O3 — CID 137367564

IUPACethyl 1-amino-5-formylpyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C=O)n1N
InChIInChI=1S/C8H10N2O3/c1-2-13-8(12)7-4-3-6(5-11)10(7)9/h3-5H,2,9H2,1H3
InChIKeyKHOFQZYOCIANJA-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.19
Rot. Bonds3

About ethyl 1-amino-5-formylpyrrole-2-carboxylate

ethyl 1-amino-5-formylpyrrole-2-carboxylate (PubChem CID 137367564) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is ethyl 1-amino-5-formylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-5-formylpyrrole-2-carboxylate
PubChem CID137367564
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Nameethyl 1-amino-5-formylpyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C=O)n1N
InChIInChI=1S/C8H10N2O3/c1-2-13-8(12)7-4-3-6(5-11)10(7)9/h3-5H,2,9H2,1H3
InChIKeyKHOFQZYOCIANJA-UHFFFAOYSA-N
XLogP0.19
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate
CID 91480381
diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate
CID 69326532
ethyl 1-formylpyrrole-2-carboxylate
CID 69374156
ethyl (E)-3-(5-formyl-1-methylpyrrol-2-yl)prop-2-enoate
CID 122163598
ethyl 5-amino-1-methylpyrrole-2-carboxylate;hydrochloride
CID 131699646
diethyl 1-amino-5-methylpyrrole-2,4-dicarboxylate
CID 167528912
ethyl 1-amino-4-methylpyrrole-2-carboxylate
CID 90069465
ethyl 5-benzoyl-3-formyl-6-methylindolizine-7-carboxylate
CID 72701593
ethyl 2-formyl-6-methylpyridine-3-carboxylate
CID 112757143
ethyl 5-cyano-1-methylpyrrole-2-carboxylate
CID 14042113
ethyl 1-(2-ethoxycarbonylpyrrol-1-yl)oxypyrrole-2-carboxylate
CID 57142997
ethyl 5-fluoro-2-formylbenzoate
CID 124705480

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-5-formylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-amino-5-formylpyrrole-2-carboxylate (CID 137367564) is ethyl 1-amino-5-formylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-amino-5-formylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-amino-5-formylpyrrole-2-carboxylate is CCOC(=O)c1ccc(C=O)n1N.
What is the InChIKey of ethyl 1-amino-5-formylpyrrole-2-carboxylate?
The InChIKey is KHOFQZYOCIANJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-2-13-8(12)7-4-3-6(5-11)10(7)9/h3-5H,2,9H2,1H3.
What are the key properties of ethyl 1-amino-5-formylpyrrole-2-carboxylate?
ethyl 1-amino-5-formylpyrrole-2-carboxylate has a molecular weight of 182.18 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-5-formylpyrrole-2-carboxylate is sourced from PubChem (CID 137367564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).