5-[(N-methylanilino)methyl]furan-3-carboxylic acid

C13H13NO3 — CID 55054272

IUPAC5-[(N-methylanilino)methyl]furan-3-carboxylic acid
SMILESCN(Cc1cc(C(=O)O)co1)c1ccccc1
InChIInChI=1S/C13H13NO3/c1-14(11-5-3-2-4-6-11)8-12-7-10(9-17-12)13(15)16/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyVDBOIMPMEMVZKE-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.61
Rot. Bonds4

About 5-[(N-methylanilino)methyl]furan-3-carboxylic acid

5-[(N-methylanilino)methyl]furan-3-carboxylic acid (PubChem CID 55054272) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-[(N-methylanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(N-methylanilino)methyl]furan-3-carboxylic acid
PubChem CID55054272
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-[(N-methylanilino)methyl]furan-3-carboxylic acid
SMILESCN(Cc1cc(C(=O)O)co1)c1ccccc1
InChIInChI=1S/C13H13NO3/c1-14(11-5-3-2-4-6-11)8-12-7-10(9-17-12)13(15)16/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyVDBOIMPMEMVZKE-UHFFFAOYSA-N
XLogP2.61
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(N-methylanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(N-methylanilino)methyl]furan-3-carboxylic acid (CID 55054272) is 5-[(N-methylanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(N-methylanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(N-methylanilino)methyl]furan-3-carboxylic acid is CN(Cc1cc(C(=O)O)co1)c1ccccc1.
What is the InChIKey of 5-[(N-methylanilino)methyl]furan-3-carboxylic acid?
The InChIKey is VDBOIMPMEMVZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-14(11-5-3-2-4-6-11)8-12-7-10(9-17-12)13(15)16/h2-7,9H,8H2,1H3,(H,15,16).
What are the key properties of 5-[(N-methylanilino)methyl]furan-3-carboxylic acid?
5-[(N-methylanilino)methyl]furan-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-methylanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 55054272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).