ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate

C11H11ClN2O4 — CID 5019943

IUPACethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCl)c1C#N
InChIInChI=1S/C11H11ClN2O4/c1-3-17-11(16)9-6(2)18-10(7(9)5-13)14-8(15)4-12/h3-4H2,1-2H3,(H,14,15)
InChIKeyMWYDQBJAHBXQQZ-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.81
Rot. Bonds4

About ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate

ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate (PubChem CID 5019943) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate
PubChem CID5019943
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Nameethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCl)c1C#N
InChIInChI=1S/C11H11ClN2O4/c1-3-17-11(16)9-6(2)18-10(7(9)5-13)14-8(15)4-12/h3-4H2,1-2H3,(H,14,15)
InChIKeyMWYDQBJAHBXQQZ-UHFFFAOYSA-N
XLogP1.81
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate (CID 5019943) is ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)CCl)c1C#N.
What is the InChIKey of ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate?
The InChIKey is MWYDQBJAHBXQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c1-3-17-11(16)9-6(2)18-10(7(9)5-13)14-8(15)4-12/h3-4H2,1-2H3,(H,14,15).
What are the key properties of ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate?
ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate has a molecular weight of 270.67 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloroacetyl)amino]-4-cyano-2-methylfuran-3-carboxylate is sourced from PubChem (CID 5019943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).