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

C16H15N3O6 — CID 169390339

IUPACethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O6/c1-3-24-16(21)13-8(2)25-15(18)11(7-17)14(13)10-6-9(20)4-5-12(10)19(22)23/h4-6,14,20H,3,18H2,1-2H3
InChIKeyBBQAIIBVPOCUCO-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.95
Rot. Bonds4

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

ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390339) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390339
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Nameethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O6/c1-3-24-16(21)13-8(2)25-15(18)11(7-17)14(13)10-6-9(20)4-5-12(10)19(22)23/h4-6,14,20H,3,18H2,1-2H3
InChIKeyBBQAIIBVPOCUCO-UHFFFAOYSA-N
XLogP1.95
TPSA148.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.95
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-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate
CID 169391677
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
prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3900252
ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392448
ethyl 6-amino-5-cyano-4-(2,4-difluoro-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392901
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-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391130
(4S)-5-acetyl-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 1069087

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate (CID 169390339) is ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is BBQAIIBVPOCUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-3-24-16(21)13-8(2)25-15(18)11(7-17)14(13)10-6-9(20)4-5-12(10)19(22)23/h4-6,14,20H,3,18H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 345.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).