methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate

C15H11N3O3 — CID 107788621

IUPACmethyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2ccc(C#N)c(C#N)c2)c1
InChIInChI=1S/C15H11N3O3/c1-20-15(19)12-5-14(21-9-12)8-18-13-3-2-10(6-16)11(4-13)7-17/h2-5,9,18H,8H2,1H3
InChIKeyZAAMNSAMJZMZLC-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.42
Rot. Bonds4

About methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate

methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate (PubChem CID 107788621) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate
PubChem CID107788621
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Namemethyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2ccc(C#N)c(C#N)c2)c1
InChIInChI=1S/C15H11N3O3/c1-20-15(19)12-5-14(21-9-12)8-18-13-3-2-10(6-16)11(4-13)7-17/h2-5,9,18H,8H2,1H3
InChIKeyZAAMNSAMJZMZLC-UHFFFAOYSA-N
XLogP2.42
TPSA99.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate
CID 104608199
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
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 5-[(3-ethynylanilino)methyl]furan-3-carboxylate
CID 104607899
methyl 5-[(4-sulfamoylanilino)methyl]furan-3-carboxylate
CID 104607981
methyl 5-[[(6-fluoro-3-pyridinyl)amino]methyl]furan-3-carboxylate
CID 104586718
methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate
CID 104586668
methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate
CID 107788431
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
CID 104608135
methyl 5-[(2-ethylanilino)methyl]furan-3-carboxylate
CID 104585593
methyl 5-[(2-fluoroanilino)methyl]furan-3-carboxylate
CID 104585655

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate (CID 107788621) is methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNc2ccc(C#N)c(C#N)c2)c1.
What is the InChIKey of methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate?
The InChIKey is ZAAMNSAMJZMZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-20-15(19)12-5-14(21-9-12)8-18-13-3-2-10(6-16)11(4-13)7-17/h2-5,9,18H,8H2,1H3.
What are the key properties of methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate?
methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate is sourced from PubChem (CID 107788621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).