2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid

C13H14N2O2 — CID 60756055

IUPAC2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
SMILESCn1cccc1CNc1ccccc1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-15-8-4-5-10(15)9-14-12-7-3-2-6-11(12)13(16)17/h2-8,14H,9H2,1H3,(H,16,17)
InChIKeyDUJDFQUTLTWGIS-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.34
Rot. Bonds4

About 2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid

2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid (PubChem CID 60756055) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
PubChem CID60756055
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
SMILESCn1cccc1CNc1ccccc1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-15-8-4-5-10(15)9-14-12-7-3-2-6-11(12)13(16)17/h2-8,14H,9H2,1H3,(H,16,17)
InChIKeyDUJDFQUTLTWGIS-UHFFFAOYSA-N
XLogP2.34
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid?
The IUPAC name of 2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid (CID 60756055) is 2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid is Cn1cccc1CNc1ccccc1C(=O)O.
What is the InChIKey of 2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid?
The InChIKey is DUJDFQUTLTWGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15-8-4-5-10(15)9-14-12-7-3-2-6-11(12)13(16)17/h2-8,14H,9H2,1H3,(H,16,17).
What are the key properties of 2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid?
2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 60756055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).