5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid

C14H13NO4 — CID 55204890

IUPAC5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(c2)CCO3)o1
InChIInChI=1S/C14H13NO4/c16-14(17)13-4-2-11(19-13)8-15-10-1-3-12-9(7-10)5-6-18-12/h1-4,7,15H,5-6,8H2,(H,16,17)
InChIKeyPXZARTDFSBXJQU-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.52
Rot. Bonds4

About 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid

5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 55204890) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid
PubChem CID55204890
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(c2)CCO3)o1
InChIInChI=1S/C14H13NO4/c16-14(17)13-4-2-11(19-13)8-15-10-1-3-12-9(7-10)5-6-18-12/h1-4,7,15H,5-6,8H2,(H,16,17)
InChIKeyPXZARTDFSBXJQU-UHFFFAOYSA-N
XLogP2.52
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732667
4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid
CID 115218481
N-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 79969298
N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732631
N-(pyridin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732659
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085
5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316697
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 62097571
N-(thiophen-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732662
N-(1H-pyrrol-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 66408734
N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308
5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid
CID 119245819

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid (CID 55204890) is 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2ccc3c(c2)CCO3)o1.
What is the InChIKey of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is PXZARTDFSBXJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-14(17)13-4-2-11(19-13)8-15-10-1-3-12-9(7-10)5-6-18-12/h1-4,7,15H,5-6,8H2,(H,16,17).
What are the key properties of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid?
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 55204890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).