4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid

C8H9ClN2O3 — CID 136613415

IUPAC4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCON=Cc1c(C(=O)O)[nH]c(C)c1Cl
InChIInChI=1S/C8H9ClN2O3/c1-4-6(9)5(3-10-14-2)7(11-4)8(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyYXYJTIWZORJLRG-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.66
Rot. Bonds3

About 4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid

4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 136613415) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is 4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID136613415
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCON=Cc1c(C(=O)O)[nH]c(C)c1Cl
InChIInChI=1S/C8H9ClN2O3/c1-4-6(9)5(3-10-14-2)7(11-4)8(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyYXYJTIWZORJLRG-UHFFFAOYSA-N
XLogP1.66
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid (CID 136613415) is 4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid is CON=Cc1c(C(=O)O)[nH]c(C)c1Cl.
What is the InChIKey of 4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is YXYJTIWZORJLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-4-6(9)5(3-10-14-2)7(11-4)8(12)13/h3,11H,1-2H3,(H,12,13).
What are the key properties of 4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 216.62 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 136613415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).