ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate

C15H16N2O3 — CID 1478898

IUPACethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccccc1
InChIInChI=1S/C15H16N2O3/c1-3-20-15(19)13-10(2)17-14(18)12(13)9-16-11-7-5-4-6-8-11/h4-9,17-18H,3H2,1-2H3/b16-9+
InChIKeyPSLCBQSLEJSYKE-CXUHLZMHSA-N
MW272.30 g/mol
LogP2.96
Rot. Bonds4

About ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate

ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate (PubChem CID 1478898) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate
PubChem CID1478898
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Nameethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccccc1
InChIInChI=1S/C15H16N2O3/c1-3-20-15(19)13-10(2)17-14(18)12(13)9-16-11-7-5-4-6-8-11/h4-9,17-18H,3H2,1-2H3/b16-9+
InChIKeyPSLCBQSLEJSYKE-CXUHLZMHSA-N
XLogP2.96
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate (CID 1478898) is ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccccc1.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is PSLCBQSLEJSYKE-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-20-15(19)13-10(2)17-14(18)12(13)9-16-11-7-5-4-6-8-11/h4-9,17-18H,3H2,1-2H3/b16-9+.
What are the key properties of ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate?
ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 1478898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).