methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate

C14H12N2O3 — CID 43425461

IUPACmethyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1ccccc1C#N
InChIInChI=1S/C14H12N2O3/c1-18-14(17)13-11(6-7-19-13)9-16-12-5-3-2-4-10(12)8-15/h2-7,16H,9H2,1H3
InChIKeyGZBGPXZFSZDLIS-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.55
Rot. Bonds4

About methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate

methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate (PubChem CID 43425461) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate
PubChem CID43425461
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Namemethyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1ccccc1C#N
InChIInChI=1S/C14H12N2O3/c1-18-14(17)13-11(6-7-19-13)9-16-12-5-3-2-4-10(12)8-15/h2-7,16H,9H2,1H3
InChIKeyGZBGPXZFSZDLIS-UHFFFAOYSA-N
XLogP2.55
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-ethylanilino)methyl]furan-2-carboxylate
CID 43425518
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
CID 60935939
methyl 3-[[2-(ethoxymethyl)anilino]methyl]furan-2-carboxylate
CID 43792103
methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate
CID 43775127
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
CID 81317628
methyl 3-[(2,5-difluoroanilino)methyl]furan-2-carboxylate
CID 43759661
methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate
CID 106954118
methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
CID 43766587
methyl 3-[(5-carbamoyl-2-fluoroanilino)methyl]furan-2-carboxylate
CID 43783764
methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate
CID 102853126
methyl 3-[(2-ethyl-6-methylanilino)methyl]furan-2-carboxylate
CID 60924016

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate (CID 43425461) is methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNc1ccccc1C#N.
What is the InChIKey of methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate?
The InChIKey is GZBGPXZFSZDLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-18-14(17)13-11(6-7-19-13)9-16-12-5-3-2-4-10(12)8-15/h2-7,16H,9H2,1H3.
What are the key properties of methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate?
methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43425461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).