ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate

C16H14ClIN2O3 — CID 3843670

IUPACethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)OC(N)=C(C#N)C1c1ccccc1I
InChIInChI=1S/C16H14ClIN2O3/c1-2-22-16(21)14-12(7-17)23-15(20)10(8-19)13(14)9-5-3-4-6-11(9)18/h3-6,13H,2,7,20H2,1H3
InChIKeyFQEDGGZZTKVBLG-UHFFFAOYSA-N
MW444.66 g/mol
LogP3.15
Rot. Bonds4

About ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate (PubChem CID 3843670) has the molecular formula C16H14ClIN2O3 and a molecular weight of 444.66 g/mol. Its IUPAC name is ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate
PubChem CID3843670
Molecular FormulaC16H14ClIN2O3
Molecular Weight444.66 g/mol
Exact Mass443.97
IUPAC Nameethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)OC(N)=C(C#N)C1c1ccccc1I
InChIInChI=1S/C16H14ClIN2O3/c1-2-22-16(21)14-12(7-17)23-15(20)10(8-19)13(14)9-5-3-4-6-11(9)18/h3-6,13H,2,7,20H2,1H3
InChIKeyFQEDGGZZTKVBLG-UHFFFAOYSA-N
XLogP3.15
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
CID 3836954
ethyl 6-amino-4-(3-bromophenyl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3811479
ethyl 6-amino-4-(5-bromothiophen-2-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3644617
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1050842
ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate
CID 1130170
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 40538461

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate (CID 3843670) is ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CCl)OC(N)=C(C#N)C1c1ccccc1I.
What is the InChIKey of ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate?
The InChIKey is FQEDGGZZTKVBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2O3/c1-2-22-16(21)14-12(7-17)23-15(20)10(8-19)13(14)9-5-3-4-6-11(9)18/h3-6,13H,2,7,20H2,1H3.
What are the key properties of ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate has a molecular weight of 444.66 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3843670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).