1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid

C14H15NO2 — CID 79103344

IUPAC1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(Cn2ccc(C(=O)O)c2)c1
InChIInChI=1S/C14H15NO2/c1-10-3-4-11(2)13(7-10)9-15-6-5-12(8-15)14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyMXLWSNIFKLOBNC-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.85
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid

1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 79103344) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID79103344
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(Cn2ccc(C(=O)O)c2)c1
InChIInChI=1S/C14H15NO2/c1-10-3-4-11(2)13(7-10)9-15-6-5-12(8-15)14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyMXLWSNIFKLOBNC-UHFFFAOYSA-N
XLogP2.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 105372607
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66404892
1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid
CID 121200341
[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 106865802
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 106865797
1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66404476
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306371
1-propylpyrrole-3-carboxylic acid
CID 70182484
4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363416
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid (CID 79103344) is 1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid is Cc1ccc(C)c(Cn2ccc(C(=O)O)c2)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is MXLWSNIFKLOBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-3-4-11(2)13(7-10)9-15-6-5-12(8-15)14(16)17/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid?
1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).