ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate

C9H12N2O3 — CID 136759288

IUPACethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(/C=N\O)c1C
InChIInChI=1S/C9H12N2O3/c1-3-14-9(12)7-4-10-8(5-11-13)6(7)2/h4-5,10,13H,3H2,1-2H3/b11-5-
InChIKeyYITQISRRLPCFQD-WZUFQYTHSA-N
MW196.21 g/mol
LogP1.31
Rot. Bonds3

About ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 136759288) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID136759288
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(/C=N\O)c1C
InChIInChI=1S/C9H12N2O3/c1-3-14-9(12)7-4-10-8(5-11-13)6(7)2/h4-5,10,13H,3H2,1-2H3/b11-5-
InChIKeyYITQISRRLPCFQD-WZUFQYTHSA-N
XLogP1.31
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate
CID 44718470
diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate
CID 121015698
ethyl 5-fluoro-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 57360922
ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 143894164
ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 824655
ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate
CID 132992464
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145
ethyl 5-ethenyl-2-oxo-1H-pyridine-3-carboxylate
CID 22897227
ethyl 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 131436081
ethyl 8-hydroxy-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 15675226

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 136759288) is ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(/C=N\O)c1C.
What is the InChIKey of ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is YITQISRRLPCFQD-WZUFQYTHSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-14-9(12)7-4-10-8(5-11-13)6(7)2/h4-5,10,13H,3H2,1-2H3/b11-5-.
What are the key properties of ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 136759288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).