5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid

C15H14N2O3 — CID 62981695

IUPAC5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)c2cccc(C#N)c2)cc1C(=O)O
InChIInChI=1S/C15H14N2O3/c1-10-14(15(18)19)7-13(20-10)9-17(2)12-5-3-4-11(6-12)8-16/h3-7H,9H2,1-2H3,(H,18,19)
InChIKeyCANBCSSURPEALS-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.79
Rot. Bonds4

About 5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid

5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 62981695) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID62981695
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)c2cccc(C#N)c2)cc1C(=O)O
InChIInChI=1S/C15H14N2O3/c1-10-14(15(18)19)7-13(20-10)9-17(2)12-5-3-4-11(6-12)8-16/h3-7H,9H2,1-2H3,(H,18,19)
InChIKeyCANBCSSURPEALS-UHFFFAOYSA-N
XLogP2.79
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carbohydrazide
CID 63573992
5-[(3-cyano-N-methylanilino)methyl]-3-methylfuran-2-carbohydrazide
CID 63571731
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 62982958
5-[(4-cyano-N-methylanilino)methyl]-2-methylfuran-3-carbohydrazide
CID 63572843
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid
CID 62981339
4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974357
3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
CID 107452261
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523015
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
2-methyl-5-[[methyl-(6-methylpyridine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 119221765

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid (CID 62981695) is 5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)c2cccc(C#N)c2)cc1C(=O)O.
What is the InChIKey of 5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is CANBCSSURPEALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-10-14(15(18)19)7-13(20-10)9-17(2)12-5-3-4-11(6-12)8-16/h3-7H,9H2,1-2H3,(H,18,19).
What are the key properties of 5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 62981695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).