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

C17H16BrN3O7 — CID 169391130

IUPACethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(O)c(OC)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C17H16BrN3O7/c1-4-27-17(23)11-7(2)28-16(20)8(6-19)12(11)13-14(18)9(21(24)25)5-10(26-3)15(13)22/h5,12,22H,4,20H2,1-3H3
InChIKeyZGCWKQFXHCAMSB-UHFFFAOYSA-N
MW454.23 g/mol
LogP2.72
Rot. Bonds5

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

ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391130) has the molecular formula C17H16BrN3O7 and a molecular weight of 454.23 g/mol. Its IUPAC name is ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391130
Molecular FormulaC17H16BrN3O7
Molecular Weight454.23 g/mol
Exact Mass453.02
IUPAC Nameethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(O)c(OC)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C17H16BrN3O7/c1-4-27-17(23)11-7(2)28-16(20)8(6-19)12(11)13-14(18)9(21(24)25)5-10(26-3)15(13)22/h5,12,22H,4,20H2,1-3H3
InChIKeyZGCWKQFXHCAMSB-UHFFFAOYSA-N
XLogP2.72
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.23
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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-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 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392951
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-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate
CID 1041524
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
(4S)-5-acetyl-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 1069087
ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391200
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-5-cyano-4-(2,6-difluoro-3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392984
ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390502

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169391130) is ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(O)c(OC)cc([N+](=O)[O-])c1Br.
What is the InChIKey of ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is ZGCWKQFXHCAMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O7/c1-4-27-17(23)11-7(2)28-16(20)8(6-19)12(11)13-14(18)9(21(24)25)5-10(26-3)15(13)22/h5,12,22H,4,20H2,1-3H3.
What are the key properties of ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 454.23 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).