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

C9H13NO2 — CID 4962666

IUPAC1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C9H13NO2/c1-4-10-6(2)5-8(7(10)3)9(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyIVFAZMHRJRGODH-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.82
Rot. Bonds2

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

1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 4962666) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID4962666
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C9H13NO2/c1-4-10-6(2)5-8(7(10)3)9(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyIVFAZMHRJRGODH-UHFFFAOYSA-N
XLogP1.82
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 213329
1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2739317
1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2776579
2,5-Dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736289
Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16228326
2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
CID 11769371
4-(2,5-Dimethyl-Pyrrol-1-Ylmethyl)-Benzoic Acid
CID 659752
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
CID 736491
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid (CID 4962666) is 1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid is CCn1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is IVFAZMHRJRGODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-10-6(2)5-8(7(10)3)9(11)12/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of 1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid?
1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 4962666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).