4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid

C10H11NO4 — CID 169480175

IUPAC4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)C=Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C10H11NO4/c1-2-15-9(12)4-3-7-5-8(10(13)14)11-6-7/h3-6,11H,2H2,1H3,(H,13,14)
InChIKeyQGZOFMBLBPYWDI-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.29
Rot. Bonds4

About 4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid

4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 169480175) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
PubChem CID169480175
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)C=Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C10H11NO4/c1-2-15-9(12)4-3-7-5-8(10(13)14)11-6-7/h3-6,11H,2H2,1H3,(H,13,14)
InChIKeyQGZOFMBLBPYWDI-UHFFFAOYSA-N
XLogP1.29
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
ethyl 3-(5-amino-6-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480123
ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
CID 169480857
ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
CID 123975493
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828
ethyl 4-(2-cyanoethenyl)-1H-pyrrole-2-carboxylate
CID 169484609
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid (CID 169480175) is 4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid is CCOC(=O)C=Cc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is QGZOFMBLBPYWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-15-9(12)4-3-7-5-8(10(13)14)11-6-7/h3-6,11H,2H2,1H3,(H,13,14).
What are the key properties of 4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid?
4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 169480175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).