3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid

C13H13NO3 — CID 82390669

IUPAC3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(C)ccc1-c1cc[nH]c1C(=O)O
InChIInChI=1S/C13H13NO3/c1-8-3-4-9(11(7-8)17-2)10-5-6-14-12(10)13(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeyFIQXPMWZIWZYTQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.70
Rot. Bonds3

About 3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid

3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 82390669) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID82390669
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(C)ccc1-c1cc[nH]c1C(=O)O
InChIInChI=1S/C13H13NO3/c1-8-3-4-9(11(7-8)17-2)10-5-6-14-12(10)13(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeyFIQXPMWZIWZYTQ-UHFFFAOYSA-N
XLogP2.70
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methoxy-5-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 82390676
3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324954
3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324740
3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79325240
3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324952
3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324812
3-(2-chloro-6-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 104819089
2-(2-methoxy-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 68641689
3-[4-methoxy-3-(2-methoxy-4-methylphenyl)phenyl]propanoic acid
CID 167844333
5-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 82663419
methyl 2-(2-methoxyphenyl)-5-methylbenzoate
CID 11844440
2-[2-(2-methoxy-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 106792870

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid (CID 82390669) is 3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid is COc1cc(C)ccc1-c1cc[nH]c1C(=O)O.
What is the InChIKey of 3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is FIQXPMWZIWZYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-3-4-9(11(7-8)17-2)10-5-6-14-12(10)13(15)16/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid?
3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 82390669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).