ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C11H16N2O3 — CID 135449586

IUPACethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/O)c1C
InChIInChI=1S/C11H16N2O3/c1-5-16-11(14)9-6(2)10(8(4)13-15)12-7(9)3/h12,15H,5H2,1-4H3/b13-8+
InChIKeyVFYIBZUDZVXJKU-MDWZMJQESA-N
MW224.26 g/mol
LogP2.01
Rot. Bonds3

About ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135449586) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135449586
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/O)c1C
InChIInChI=1S/C11H16N2O3/c1-5-16-11(14)9-6(2)10(8(4)13-15)12-7(9)3/h12,15H,5H2,1-4H3/b13-8+
InChIKeyVFYIBZUDZVXJKU-MDWZMJQESA-N
XLogP2.01
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.01
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'}

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Related Compounds

ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 22769
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 223279
Ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 137482
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-methyl ester
CID 740841
Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate
CID 137480
ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 258378
4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 224709
2199-64-6
CID 137486
Ethyl 2-methyl-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 253134
3,4-Diethyl-2-ethoxycarbonyl-5-methylpyrrole
CID 590710
methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 727660

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135449586) is ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C(C)=N/O)c1C.
What is the InChIKey of ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VFYIBZUDZVXJKU-MDWZMJQESA-N. The full InChI is InChI=1S/C11H16N2O3/c1-5-16-11(14)9-6(2)10(8(4)13-15)12-7(9)3/h12,15H,5H2,1-4H3/b13-8+.
What are the key properties of ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135449586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).