1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid

C12H12N2O2 — CID 154695147

IUPAC1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid
SMILESNc1ccc(Cn2cccc2C(=O)O)cc1
InChIInChI=1S/C12H12N2O2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h1-7H,8,13H2,(H,15,16)
InChIKeyQJWFLLHWQYIMNH-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.82
Rot. Bonds3

About 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid

1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 154695147) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID154695147
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid
SMILESNc1ccc(Cn2cccc2C(=O)O)cc1
InChIInChI=1S/C12H12N2O2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h1-7H,8,13H2,(H,15,16)
InChIKeyQJWFLLHWQYIMNH-UHFFFAOYSA-N
XLogP1.82
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane
CID 154695186
1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid
CID 67750719
1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113218
1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide
CID 24711857
1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid
CID 131036390
1-benzyl-N-methoxypyrrole-2-carboxamide
CID 52568041
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
1-(naphthalen-1-ylmethyl)pyrrole-2-carboxylic acid
CID 62370147
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 102616561
1-[(4-methoxy-3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113726
1-(cyanomethyl)pyrrole-2-carboxylic acid
CID 51056070

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid (CID 154695147) is 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid is Nc1ccc(Cn2cccc2C(=O)O)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is QJWFLLHWQYIMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h1-7H,8,13H2,(H,15,16).
What are the key properties of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid?
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 154695147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).