5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid

C14H12N2O4 — CID 63317142

IUPAC5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid
SMILESN#CCOc1cccc(NCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H12N2O4/c15-6-7-19-11-3-1-2-10(8-11)16-9-12-4-5-13(20-12)14(17)18/h1-5,8,16H,7,9H2,(H,17,18)
InChIKeyQJMYZDSUSPBPIE-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.49
Rot. Bonds6

About 5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid

5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid (PubChem CID 63317142) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid
PubChem CID63317142
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid
SMILESN#CCOc1cccc(NCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H12N2O4/c15-6-7-19-11-3-1-2-10(8-11)16-9-12-4-5-13(20-12)14(17)18/h1-5,8,16H,7,9H2,(H,17,18)
InChIKeyQJMYZDSUSPBPIE-UHFFFAOYSA-N
XLogP2.49
TPSA95.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(5-methylfuran-2-yl)methylamino]phenoxy]acetonitrile
CID 43721153
5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316697
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721156
5-[[3-(2-aminoethylamino)phenoxy]methyl]furan-2-carboxylic acid
CID 117097680
N-[3-(cyanomethoxy)phenyl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 55800345
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
CID 43721163
N-[3-(cyanomethoxy)phenyl]-5-nitrofuran-2-carboxamide
CID 43369164
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
2-[3-[(5-cyanofuran-2-yl)methylamino]phenoxy]-N-methylacetamide
CID 115652577

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid (CID 63317142) is 5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid is N#CCOc1cccc(NCc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid?
The InChIKey is QJMYZDSUSPBPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c15-6-7-19-11-3-1-2-10(8-11)16-9-12-4-5-13(20-12)14(17)18/h1-5,8,16H,7,9H2,(H,17,18).
What are the key properties of 5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid?
5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63317142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).