2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid

C13H13NO4 — CID 170647024

IUPAC2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
SMILESCNCc1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIInChI=1S/C13H13NO4/c1-14-7-9-3-5-12(18-9)8-2-4-10(13(16)17)11(15)6-8/h2-6,14-15H,7H2,1H3,(H,16,17)
InChIKeyYLGHKAWETKDKDC-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.07
Rot. Bonds4

About 2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid

2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid (PubChem CID 170647024) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
PubChem CID170647024
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
SMILESCNCc1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIInChI=1S/C13H13NO4/c1-14-7-9-3-5-12(18-9)8-2-4-10(13(16)17)11(15)6-8/h2-6,14-15H,7H2,1H3,(H,16,17)
InChIKeyYLGHKAWETKDKDC-UHFFFAOYSA-N
XLogP2.07
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid (CID 170647024) is 2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid is CNCc1ccc(-c2ccc(C(=O)O)c(O)c2)o1.
What is the InChIKey of 2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid?
The InChIKey is YLGHKAWETKDKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-14-7-9-3-5-12(18-9)8-2-4-10(13(16)17)11(15)6-8/h2-6,14-15H,7H2,1H3,(H,16,17).
What are the key properties of 2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid?
2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[5-(methylaminomethyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 170647024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).