4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid

C14H11ClN2O3 — CID 107808922

IUPAC4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H11ClN2O3/c1-8-10(5-13(20-8)14(18)19)7-17-12-3-2-9(6-16)4-11(12)15/h2-5,17H,7H2,1H3,(H,18,19)
InChIKeyJGOQPJMGKUNTKN-UHFFFAOYSA-N
MW290.71 g/mol
LogP3.42
Rot. Bonds4

About 4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid

4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 107808922) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is 4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID107808922
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H11ClN2O3/c1-8-10(5-13(20-8)14(18)19)7-17-12-3-2-9(6-16)4-11(12)15/h2-5,17H,7H2,1H3,(H,18,19)
InChIKeyJGOQPJMGKUNTKN-UHFFFAOYSA-N
XLogP3.42
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 63094624
N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
CID 107807525
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103234879
3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 107807498
4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107613573
3-chloro-4-[(2-chloro-4-cyanoanilino)methyl]benzamide
CID 107807922
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 63092764

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid (CID 107808922) is 4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is JGOQPJMGKUNTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c1-8-10(5-13(20-8)14(18)19)7-17-12-3-2-9(6-16)4-11(12)15/h2-5,17H,7H2,1H3,(H,18,19).
What are the key properties of 4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 290.71 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 107808922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).