3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid

C14H12N2O3 — CID 62981339

IUPAC3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid
SMILESCN(Cc1ccoc1C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C14H12N2O3/c1-16(12-4-2-3-10(7-12)8-15)9-11-5-6-19-13(11)14(17)18/h2-7H,9H2,1H3,(H,17,18)
InChIKeyPRPNIJJWUWQXIG-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.49
Rot. Bonds4

About 3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid

3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid (PubChem CID 62981339) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid
PubChem CID62981339
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid
SMILESCN(Cc1ccoc1C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C14H12N2O3/c1-16(12-4-2-3-10(7-12)8-15)9-11-5-6-19-13(11)14(17)18/h2-7H,9H2,1H3,(H,17,18)
InChIKeyPRPNIJJWUWQXIG-UHFFFAOYSA-N
XLogP2.49
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-cyano-N-methylanilino)methyl]furan-2-carbohydrazide
CID 63574156
3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
CID 107452261
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62981695
4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974357
3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47078108
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
5-[(3-cyano-N-methylanilino)methyl]-3-methylfuran-2-carbohydrazide
CID 63571731
3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid
CID 43153212
3-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876736
3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile
CID 62981010
2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
CID 63645997

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid (CID 62981339) is 3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid is CN(Cc1ccoc1C(=O)O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid?
The InChIKey is PRPNIJJWUWQXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-16(12-4-2-3-10(7-12)8-15)9-11-5-6-19-13(11)14(17)18/h2-7H,9H2,1H3,(H,17,18).
What are the key properties of 3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid?
3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 62981339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).