methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate

C11H11ClN2O4 — CID 108733953

IUPACmethyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)C(C)Cl)c1C#N
InChIInChI=1S/C11H11ClN2O4/c1-5(12)9(15)14-10-7(4-13)8(6(2)18-10)11(16)17-3/h5H,1-3H3,(H,14,15)
InChIKeyQPZPELVIQKSKAU-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.81
Rot. Bonds3

About methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate

methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate (PubChem CID 108733953) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate
PubChem CID108733953
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Namemethyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)C(C)Cl)c1C#N
InChIInChI=1S/C11H11ClN2O4/c1-5(12)9(15)14-10-7(4-13)8(6(2)18-10)11(16)17-3/h5H,1-3H3,(H,14,15)
InChIKeyQPZPELVIQKSKAU-UHFFFAOYSA-N
XLogP1.81
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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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Related Compounds

methyl 5-acetamido-4-cyano-2-methylfuran-3-carboxylate
CID 108733946
methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate
CID 108757238
methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate
CID 108733889
methyl 5-[(2-chlorobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757254
methyl 4-cyano-5-[(2-fluorobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108757235
methyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108733932
methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108757311
methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate
CID 108733987
methyl 4-cyano-2-methyl-5-(pyridine-3-carbonylamino)furan-3-carboxylate
CID 108757223
methyl 5-[3-(2-chlorophenoxy)propanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108802316
methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate
CID 108757360
methyl 5-[(3-acetamidobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757369

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate (CID 108733953) is methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)C(C)Cl)c1C#N.
What is the InChIKey of methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate?
The InChIKey is QPZPELVIQKSKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c1-5(12)9(15)14-10-7(4-13)8(6(2)18-10)11(16)17-3/h5H,1-3H3,(H,14,15).
What are the key properties of methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate?
methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate has a molecular weight of 270.67 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108733953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).