4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid

C14H14N2O3 — CID 57435163

IUPAC4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)N(Cc1c[nH]c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C14H14N2O3/c1-10(17)16(12-5-3-2-4-6-12)9-11-7-13(14(18)19)15-8-11/h2-8,15H,9H2,1H3,(H,18,19)
InChIKeyQPLWSUNEUVMCFY-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.27
Rot. Bonds4

About 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid

4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 57435163) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid
PubChem CID57435163
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)N(Cc1c[nH]c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C14H14N2O3/c1-10(17)16(12-5-3-2-4-6-12)9-11-7-13(14(18)19)15-8-11/h2-8,15H,9H2,1H3,(H,18,19)
InChIKeyQPLWSUNEUVMCFY-UHFFFAOYSA-N
XLogP2.27
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid (CID 57435163) is 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid is CC(=O)N(Cc1c[nH]c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is QPLWSUNEUVMCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10(17)16(12-5-3-2-4-6-12)9-11-7-13(14(18)19)15-8-11/h2-8,15H,9H2,1H3,(H,18,19).
What are the key properties of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid?
4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 57435163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).