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

C17H16BrN3O6 — CID 169391114

IUPACethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])c(C)c(Br)c1O
InChIInChI=1S/C17H16BrN3O6/c1-4-26-17(23)12-8(3)27-16(20)10(6-19)13(12)9-5-11(21(24)25)7(2)14(18)15(9)22/h5,13,22H,4,20H2,1-3H3
InChIKeyUDDWAWLNSXPCEN-UHFFFAOYSA-N
MW438.23 g/mol
LogP3.02
Rot. Bonds4

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

ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391114) has the molecular formula C17H16BrN3O6 and a molecular weight of 438.23 g/mol. Its IUPAC name is ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391114
Molecular FormulaC17H16BrN3O6
Molecular Weight438.23 g/mol
Exact Mass437.02
IUPAC Nameethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])c(C)c(Br)c1O
InChIInChI=1S/C17H16BrN3O6/c1-4-26-17(23)12-8(3)27-16(20)10(6-19)13(12)9-5-11(21(24)25)7(2)14(18)15(9)22/h5,13,22H,4,20H2,1-3H3
InChIKeyUDDWAWLNSXPCEN-UHFFFAOYSA-N
XLogP3.02
TPSA148.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390339
ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391130
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390502
ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate
CID 169391677
ethyl 6-amino-5-cyano-4-(2,4-difluoro-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392901
ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392448
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate
CID 1041524
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-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169391114) is ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-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-])c(C)c(Br)c1O.
What is the InChIKey of ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is UDDWAWLNSXPCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O6/c1-4-26-17(23)12-8(3)27-16(20)10(6-19)13(12)9-5-11(21(24)25)7(2)14(18)15(9)22/h5,13,22H,4,20H2,1-3H3.
What are the key properties of ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 438.23 g/mol, XLogP of 3.02, 4 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-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).