5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid

C14H11ClN2O3 — CID 63094624

IUPAC5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2ccc(C#N)cc2Cl)cc1C(=O)O
InChIInChI=1S/C14H11ClN2O3/c1-8-11(14(18)19)5-10(20-8)7-17-13-3-2-9(6-16)4-12(13)15/h2-5,17H,7H2,1H3,(H,18,19)
InChIKeyLSSSLIWUHYFIEG-UHFFFAOYSA-N
MW290.71 g/mol
LogP3.42
Rot. Bonds4

About 5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid

5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 63094624) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is 5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID63094624
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2ccc(C#N)cc2Cl)cc1C(=O)O
InChIInChI=1S/C14H11ClN2O3/c1-8-11(14(18)19)5-10(20-8)7-17-13-3-2-9(6-16)4-12(13)15/h2-5,17H,7H2,1H3,(H,18,19)
InChIKeyLSSSLIWUHYFIEG-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-[(3-chloro-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62503103
4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107808922
3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 107807498
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 79513730
methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate
CID 37477190
4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807472
5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 64589940
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[(2-carbamoyl-5-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62306705
5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 80508614
N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
CID 107807525

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid (CID 63094624) is 5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNc2ccc(C#N)cc2Cl)cc1C(=O)O.
What is the InChIKey of 5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is LSSSLIWUHYFIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c1-8-11(14(18)19)5-10(20-8)7-17-13-3-2-9(6-16)4-12(13)15/h2-5,17H,7H2,1H3,(H,18,19).
What are the key properties of 5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-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 5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 63094624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).