5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid

C14H13NO4 — CID 104607109

IUPAC5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C14H13NO4/c1-8-4-3-5-9(2)12(8)15-13(16)11-6-10(7-19-11)14(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyNKWOTFBQGNMDTK-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.85
Rot. Bonds3

About 5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid

5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid (PubChem CID 104607109) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid
PubChem CID104607109
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C14H13NO4/c1-8-4-3-5-9(2)12(8)15-13(16)11-6-10(7-19-11)14(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyNKWOTFBQGNMDTK-UHFFFAOYSA-N
XLogP2.85
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylic acid
CID 104607082
5-[(4-fluoro-2-methylphenyl)carbamoyl]furan-3-carboxylic acid
CID 104607108
5-[(3-chlorophenyl)carbamoyl]furan-3-carboxylic acid
CID 113432211
5-[(3-bromophenyl)carbamoyl]furan-3-carboxylic acid
CID 104607089
N,5-bis(2,6-dimethylphenyl)furan-2-carboxamide
CID 54586462
5-(quinolin-5-ylcarbamoyl)furan-3-carboxylic acid
CID 104607003
5-[(5-cyano-2-methylphenyl)carbamoyl]furan-3-carboxylic acid
CID 104607480
5-[(2-chloro-5-methylphenyl)carbamoyl]furan-3-carboxylic acid
CID 106704067
5-[[3-(trifluoromethyl)phenyl]carbamoyl]furan-3-carboxylic acid
CID 104606992
5-[(4-fluorophenyl)carbamoyl]furan-3-carboxylic acid
CID 104607090
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]furan-3-carboxylic acid
CID 107593473
5-acetylfuran-3-carboxylic acid
CID 10654434

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid (CID 104607109) is 5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid is Cc1cccc(C)c1NC(=O)c1cc(C(=O)O)co1.
What is the InChIKey of 5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid?
The InChIKey is NKWOTFBQGNMDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-8-4-3-5-9(2)12(8)15-13(16)11-6-10(7-19-11)14(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid?
5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 104607109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).