5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid

C9H11NO4 — CID 13179844

IUPAC5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid
SMILESCOC(=O)c1cc(C)c(C(=O)O)n1C
InChIInChI=1S/C9H11NO4/c1-5-4-6(9(13)14-3)10(2)7(5)8(11)12/h4H,1-3H3,(H,11,12)
InChIKeyHKQWEAYSSDWRHW-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.82
Rot. Bonds2

About 5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid

5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid (PubChem CID 13179844) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid
PubChem CID13179844
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid
SMILESCOC(=O)c1cc(C)c(C(=O)O)n1C
InChIInChI=1S/C9H11NO4/c1-5-4-6(9(13)14-3)10(2)7(5)8(11)12/h4H,1-3H3,(H,11,12)
InChIKeyHKQWEAYSSDWRHW-UHFFFAOYSA-N
XLogP0.82
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
CID 137477
methyl 1-methyl-1H-indole-2-carboxylate
CID 258548
5-(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid
CID 12459972
Dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate
CID 3443305
5-Carboxy-3-ethoxycarbonyl-1,2,4-trimethylpyrrole
CID 614455
2,4-Dimethyl-1H-pyrrole-5-carboxylic acid methyl ester
CID 144708
3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 2776468
Ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 137478
6-(Methoxycarbonyl)pyridine-3-carboxylic acid
CID 579631
1,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 7131914
4-Ethyl-5-phenyl-1-vinyl-1H-pyrrole-2-carboxylic acid
CID 655461

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid (CID 13179844) is 5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid is COC(=O)c1cc(C)c(C(=O)O)n1C.
What is the InChIKey of 5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid?
The InChIKey is HKQWEAYSSDWRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5-4-6(9(13)14-3)10(2)7(5)8(11)12/h4H,1-3H3,(H,11,12).
What are the key properties of 5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid?
5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 13179844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).