2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid

C12H11NO4 — CID 175295049

IUPAC2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC1C=COC1=O
InChIInChI=1S/C12H11NO4/c14-11(15)9-4-2-1-3-8(9)7-13-10-5-6-17-12(10)16/h1-6,10,13H,7H2,(H,14,15)
InChIKeySPLVXHVRJTYFMM-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.91
Rot. Bonds4

About 2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid

2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid (PubChem CID 175295049) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid
PubChem CID175295049
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC1C=COC1=O
InChIInChI=1S/C12H11NO4/c14-11(15)9-4-2-1-3-8(9)7-13-10-5-6-17-12(10)16/h1-6,10,13H,7H2,(H,14,15)
InChIKeySPLVXHVRJTYFMM-UHFFFAOYSA-N
XLogP0.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
2-[(oxolan-3-ylamino)methyl]benzoic acid
CID 103258434
2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103254565
2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
CID 106257588
2-[[[(3R)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326588
2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326587
2-[[(3,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103253362
2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103251979
3-(2,2-difluoroethylamino)-3H-furan-2-one
CID 162535511

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid (CID 175295049) is 2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid is O=C(O)c1ccccc1CNC1C=COC1=O.
What is the InChIKey of 2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid?
The InChIKey is SPLVXHVRJTYFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11(15)9-4-2-1-3-8(9)7-13-10-5-6-17-12(10)16/h1-6,10,13H,7H2,(H,14,15).
What are the key properties of 2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid?
2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid has a molecular weight of 233.22 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 175295049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).