2,5-dimethyl-2H-pyrrole-3-carboxylic acid

C7H9NO2 — CID 68765559

IUPAC2,5-dimethyl-2H-pyrrole-3-carboxylic acid
SMILESCC1=NC(C)C(C(=O)O)=C1
InChIInChI=1S/C7H9NO2/c1-4-3-6(7(9)10)5(2)8-4/h3,5H,1-2H3,(H,9,10)
InChIKeySCOAZYPEGKTTNE-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.86
Rot. Bonds1

About 2,5-dimethyl-2H-pyrrole-3-carboxylic acid

2,5-dimethyl-2H-pyrrole-3-carboxylic acid (PubChem CID 68765559) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2,5-dimethyl-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-2H-pyrrole-3-carboxylic acid
PubChem CID68765559
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2,5-dimethyl-2H-pyrrole-3-carboxylic acid
SMILESCC1=NC(C)C(C(=O)O)=C1
InChIInChI=1S/C7H9NO2/c1-4-3-6(7(9)10)5(2)8-4/h3,5H,1-2H3,(H,9,10)
InChIKeySCOAZYPEGKTTNE-UHFFFAOYSA-N
XLogP0.86
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid
CID 159394197
(E)-2-(1-isocyanatoethyl)but-2-enoic acid
CID 21694131
5-methyl-2H-pyrrole-4-carboxylic acid
CID 58158813
5-methyl-2H-pyrrole-3-carboxylic acid
CID 58564610
2-(1-Isocyanatoethyl)but-2-enoic acid
CID 73824565
(Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid
CID 87581866
2-Ethylidene-3-isocyanatopent-4-enoic acid
CID 88439519
6-Methyl-2,5-dihydropyridine-3-carboxylic acid
CID 123158547
(E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid
CID 123343617
2,6-Dimethyl-2,3-dihydropyridine-5-carboxylic acid
CID 123580410
(E)-4-ethylimino-2-methylpent-2-enoic acid
CID 138509535
ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid
CID 144975748

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-2H-pyrrole-3-carboxylic acid (CID 68765559) is 2,5-dimethyl-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-2H-pyrrole-3-carboxylic acid is CC1=NC(C)C(C(=O)O)=C1.
What is the InChIKey of 2,5-dimethyl-2H-pyrrole-3-carboxylic acid?
The InChIKey is SCOAZYPEGKTTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-3-6(7(9)10)5(2)8-4/h3,5H,1-2H3,(H,9,10).
What are the key properties of 2,5-dimethyl-2H-pyrrole-3-carboxylic acid?
2,5-dimethyl-2H-pyrrole-3-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 68765559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).