3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid

C8H11NO2 — CID 10866539

IUPAC3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C
InChIInChI=1S/C8H11NO2/c1-4-5(2)7(8(10)11)9-6(4)3/h9H,1-3H3,(H,10,11)
InChIKeyMSCHSIGGQKWJIB-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.64
Rot. Bonds1

About 3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid

3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 10866539) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID10866539
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C
InChIInChI=1S/C8H11NO2/c1-4-5(2)7(8(10)11)9-6(4)3/h9H,1-3H3,(H,10,11)
InChIKeyMSCHSIGGQKWJIB-UHFFFAOYSA-N
XLogP1.64
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid (CID 10866539) is 3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C.
What is the InChIKey of 3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is MSCHSIGGQKWJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-5(2)7(8(10)11)9-6(4)3/h9H,1-3H3,(H,10,11).
What are the key properties of 3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid?
3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10866539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).