4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid

C9H12N2O3 — CID 137257900

IUPAC4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(/C=N/O)[nH]c(C(=O)O)c1C
InChIInChI=1S/C9H12N2O3/c1-3-6-5(2)8(9(12)13)11-7(6)4-10-14/h4,11,14H,3H2,1-2H3,(H,12,13)/b10-4+
InChIKeyWIPHZQGUEUGXIG-ONNFQVAWSA-N
MW196.21 g/mol
LogP1.39
Rot. Bonds3

About 4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid

4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 137257900) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID137257900
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(/C=N/O)[nH]c(C(=O)O)c1C
InChIInChI=1S/C9H12N2O3/c1-3-6-5(2)8(9(12)13)11-7(6)4-10-14/h4,11,14H,3H2,1-2H3,(H,12,13)/b10-4+
InChIKeyWIPHZQGUEUGXIG-ONNFQVAWSA-N
XLogP1.39
TPSA85.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 223277
Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
CID 137479
Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate
CID 137480
Pyrrolostatin
CID 5353914
3,4-Diethyl-2-ethoxycarbonyl-5-methylpyrrole
CID 590710
4-(Hydroxyimino-methyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
CID 135403970
2,4-Dimethyl-5-carboxy-1H-pyrrole-3-propanoic acid 5-ethyl ester
CID 142205
3,4-Bis(2,2,3,3,4,4,4-heptafluorobutyl)-1H-pyrrole-2,5-dicarboxylic acid
CID 361844
Ethyl 5-carboxy-3,4-dimethyl-2-pyrrolecarboxylate
CID 275007
Ethyl 5-carboxy-4-ethyl-3-methyl-2-pyrrolecarboxylate
CID 614437
3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid 4-methyl ester
CID 142700
3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 2776468

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid (CID 137257900) is 4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid is CCc1c(/C=N/O)[nH]c(C(=O)O)c1C.
What is the InChIKey of 4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is WIPHZQGUEUGXIG-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-6-5(2)8(9(12)13)11-7(6)4-10-14/h4,11,14H,3H2,1-2H3,(H,12,13)/b10-4+.
What are the key properties of 4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(E)-hydroxyiminomethyl]-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 137257900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).