methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate

C14H11ClN2O3 — CID 104608199

IUPACmethyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C14H11ClN2O3/c1-19-14(18)10-4-12(20-8-10)7-17-11-3-2-9(6-16)13(15)5-11/h2-5,8,17H,7H2,1H3
InChIKeyRSMZTWHLWPEKIH-UHFFFAOYSA-N
MW290.71 g/mol
LogP3.20
Rot. Bonds4

About methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate

methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate (PubChem CID 104608199) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate
PubChem CID104608199
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Namemethyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C14H11ClN2O3/c1-19-14(18)10-4-12(20-8-10)7-17-11-3-2-9(6-16)13(15)5-11/h2-5,8,17H,7H2,1H3
InChIKeyRSMZTWHLWPEKIH-UHFFFAOYSA-N
XLogP3.20
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate
CID 107788621
methyl 5-[(3-chloro-4-methoxyanilino)methyl]furan-3-carboxylate
CID 104585623
methyl 5-[(4-chloro-3-methoxyanilino)methyl]furan-3-carboxylate
CID 107272142
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate
CID 43775127
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
2-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 64578988
methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate
CID 104607899
5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid
CID 113432410
methyl 5-[[(6-fluoro-3-pyridinyl)amino]methyl]furan-3-carboxylate
CID 104586718
methyl 5-[(4-sulfamoylanilino)methyl]furan-3-carboxylate
CID 104607981
methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate
CID 104586668

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate (CID 104608199) is methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNc2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate?
The InChIKey is RSMZTWHLWPEKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c1-19-14(18)10-4-12(20-8-10)7-17-11-3-2-9(6-16)13(15)5-11/h2-5,8,17H,7H2,1H3.
What are the key properties of methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate?
methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate has a molecular weight of 290.71 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104608199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).