3-[(furan-3-carbonylamino)methyl]benzoic acid

C13H11NO4 — CID 60894235

IUPAC3-[(furan-3-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccoc2)c1
InChIInChI=1S/C13H11NO4/c15-12(11-4-5-18-8-11)14-7-9-2-1-3-10(6-9)13(16)17/h1-6,8H,7H2,(H,14,15)(H,16,17)
InChIKeyCYWBAPOOZUZYGC-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.91
Rot. Bonds4

About 3-[(furan-3-carbonylamino)methyl]benzoic acid

3-[(furan-3-carbonylamino)methyl]benzoic acid (PubChem CID 60894235) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-[(furan-3-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(furan-3-carbonylamino)methyl]benzoic acid
PubChem CID60894235
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name3-[(furan-3-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccoc2)c1
InChIInChI=1S/C13H11NO4/c15-12(11-4-5-18-8-11)14-7-9-2-1-3-10(6-9)13(16)17/h1-6,8H,7H2,(H,14,15)(H,16,17)
InChIKeyCYWBAPOOZUZYGC-UHFFFAOYSA-N
XLogP1.91
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 27515082
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-[[3-(diethylaminomethyl)phenyl]methyl]furan-3-carboxamide
CID 47046081
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61422425
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027
N-[(2-phenylmethoxy-4-pyridinyl)methyl]furan-3-carboxamide
CID 46475605
3-[[(5-iodothiophene-3-carbonyl)amino]methyl]benzoic acid
CID 79685448
3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
CID 60894251
N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide
CID 49086013

Frequently Asked Questions

What is the IUPAC name of 3-[(furan-3-carbonylamino)methyl]benzoic acid?
The IUPAC name of 3-[(furan-3-carbonylamino)methyl]benzoic acid (CID 60894235) is 3-[(furan-3-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(furan-3-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(furan-3-carbonylamino)methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)c2ccoc2)c1.
What is the InChIKey of 3-[(furan-3-carbonylamino)methyl]benzoic acid?
The InChIKey is CYWBAPOOZUZYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c15-12(11-4-5-18-8-11)14-7-9-2-1-3-10(6-9)13(16)17/h1-6,8H,7H2,(H,14,15)(H,16,17).
What are the key properties of 3-[(furan-3-carbonylamino)methyl]benzoic acid?
3-[(furan-3-carbonylamino)methyl]benzoic acid has a molecular weight of 245.23 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(furan-3-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 60894235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).