methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate

C10H12N2O3 — CID 104608135

IUPACmethyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCCC#N)c1
InChIInChI=1S/C10H12N2O3/c1-14-10(13)8-5-9(15-7-8)6-12-4-2-3-11/h5,7,12H,2,4,6H2,1H3
InChIKeyQHXDHRSQYURREW-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.07
Rot. Bonds5

About methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate

methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate (PubChem CID 104608135) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
PubChem CID104608135
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Namemethyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCCC#N)c1
InChIInChI=1S/C10H12N2O3/c1-14-10(13)8-5-9(15-7-8)6-12-4-2-3-11/h5,7,12H,2,4,6H2,1H3
InChIKeyQHXDHRSQYURREW-UHFFFAOYSA-N
XLogP1.07
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-3-carboxylate
CID 104585806
methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586143
methyl 5-[(2-cyclopropylethylamino)methyl]furan-3-carboxylate
CID 104586453
methyl 5-[(2-sulfamoylethylamino)methyl]furan-3-carboxylate
CID 104608224
methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate
CID 104586125
methyl 5-[[2-(2-methoxyphenyl)ethylamino]methyl]furan-3-carboxylate
CID 104585813
methyl 5-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]furan-3-carboxylate
CID 104586166
methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate
CID 104585949
methyl 5-[[2-(ethylsulfamoyl)ethylamino]methyl]furan-3-carboxylate
CID 104586193
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate
CID 104585912
methyl 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-3-carboxylate
CID 104585942

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate (CID 104608135) is methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNCCC#N)c1.
What is the InChIKey of methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate?
The InChIKey is QHXDHRSQYURREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-14-10(13)8-5-9(15-7-8)6-12-4-2-3-11/h5,7,12H,2,4,6H2,1H3.
What are the key properties of methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate?
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate has a molecular weight of 208.22 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104608135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).