4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid

C8H9NO4 — CID 171713576

IUPAC4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C8H9NO4/c1-9-4-5(8(12)13-2)3-6(9)7(10)11/h3-4H,1-2H3,(H,10,11)
InChIKeyNUDRNXFOAAUCLU-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.51
Rot. Bonds2

About 4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid

4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 171713576) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
PubChem CID171713576
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C8H9NO4/c1-9-4-5(8(12)13-2)3-6(9)7(10)11/h3-4H,1-2H3,(H,10,11)
InChIKeyNUDRNXFOAAUCLU-UHFFFAOYSA-N
XLogP0.51
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate
CID 12897062
4-(2,6-dimethoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43162043
1-methyl-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrole-2-carboxylic acid
CID 66478199
4-(3-methoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340369
4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340367
1-methyl-4-(3,4,5-trifluorobenzoyl)pyrrole-2-carboxylic acid
CID 63187503
1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid
CID 82985303
4-fluoro-1-methylpyrrole-2-carboxylic acid
CID 84648823
4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid
CID 65018296
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid (CID 171713576) is 4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid is COC(=O)c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is NUDRNXFOAAUCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-9-4-5(8(12)13-2)3-6(9)7(10)11/h3-4H,1-2H3,(H,10,11).
What are the key properties of 4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid?
4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 171713576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).