4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid

C8H10N2O3 — CID 71757577

IUPAC4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCC(=O)Nc1c[nH]c(C)c1C(=O)O
InChIInChI=1S/C8H10N2O3/c1-4-7(8(12)13)6(3-9-4)10-5(2)11/h3,9H,1-2H3,(H,10,11)(H,12,13)
InChIKeyTVORFSVQAWZXBW-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.98
Rot. Bonds2

About 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid

4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 71757577) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID71757577
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCC(=O)Nc1c[nH]c(C)c1C(=O)O
InChIInChI=1S/C8H10N2O3/c1-4-7(8(12)13)6(3-9-4)10-5(2)11/h3,9H,1-2H3,(H,10,11)(H,12,13)
InChIKeyTVORFSVQAWZXBW-UHFFFAOYSA-N
XLogP0.98
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid (CID 71757577) is 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid is CC(=O)Nc1c[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is TVORFSVQAWZXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-4-7(8(12)13)6(3-9-4)10-5(2)11/h3,9H,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid?
4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 182.18 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 71757577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).