[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate

C15H12N2O4 — CID 8966209

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H12N2O4/c1-10-13(5-6-20-10)15(19)21-9-14(18)17-12-4-2-3-11(7-12)8-16/h2-7H,9H2,1H3,(H,17,18)
InChIKeyVREXKEQXZIPIGF-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.26
Rot. Bonds4

About [2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate (PubChem CID 8966209) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
PubChem CID8966209
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H12N2O4/c1-10-13(5-6-20-10)15(19)21-9-14(18)17-12-4-2-3-11(7-12)8-16/h2-7H,9H2,1H3,(H,17,18)
InChIKeyVREXKEQXZIPIGF-UHFFFAOYSA-N
XLogP2.26
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-ethylanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8967009
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942
[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771765
[2-(4-carbamoylanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7662936
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020628
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 27625804
[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7152462
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7662678
[2-(2-methylanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8965756
[2-(3-cyanoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734224

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate (CID 8966209) is [2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate?
The InChIKey is VREXKEQXZIPIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10-13(5-6-20-10)15(19)21-9-14(18)17-12-4-2-3-11(7-12)8-16/h2-7H,9H2,1H3,(H,17,18).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 8966209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).