ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C17H16ClN3O6 — CID 169390502

IUPACethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])cc(CCl)c1O
InChIInChI=1S/C17H16ClN3O6/c1-3-26-17(23)13-8(2)27-16(20)12(7-19)14(13)11-5-10(21(24)25)4-9(6-18)15(11)22/h4-5,14,22H,3,6,20H2,1-2H3
InChIKeySCWVJFKNULGXHM-UHFFFAOYSA-N
MW393.78 g/mol
LogP2.68
Rot. Bonds5

About ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390502) has the molecular formula C17H16ClN3O6 and a molecular weight of 393.78 g/mol. Its IUPAC name is ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390502
Molecular FormulaC17H16ClN3O6
Molecular Weight393.78 g/mol
Exact Mass393.07
IUPAC Nameethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])cc(CCl)c1O
InChIInChI=1S/C17H16ClN3O6/c1-3-26-17(23)13-8(2)27-16(20)12(7-19)14(13)11-5-10(21(24)25)4-9(6-18)15(11)22/h4-5,14,22H,3,6,20H2,1-2H3
InChIKeySCWVJFKNULGXHM-UHFFFAOYSA-N
XLogP2.68
TPSA148.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391114
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390339
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391342
ethyl 6-amino-4-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391135
ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391117
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391105
ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391130
(4R)-5-acetyl-2-amino-4-(2-chloro-4-nitrophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610780
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate
CID 1041524

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169390502) is ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])cc(CCl)c1O.
What is the InChIKey of ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is SCWVJFKNULGXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O6/c1-3-26-17(23)13-8(2)27-16(20)12(7-19)14(13)11-5-10(21(24)25)4-9(6-18)15(11)22/h4-5,14,22H,3,6,20H2,1-2H3.
What are the key properties of ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 393.78 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).