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

C17H16FN3O5 — CID 169392448

IUPACethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(F)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16FN3O5/c1-4-25-17(22)13-9(3)26-16(20)10(7-19)14(13)15-11(18)5-8(2)6-12(15)21(23)24/h5-6,14H,4,20H2,1-3H3
InChIKeyRMONGLJTLLLSAX-UHFFFAOYSA-N
MW361.33 g/mol
LogP2.69
Rot. Bonds4

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

ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392448) has the molecular formula C17H16FN3O5 and a molecular weight of 361.33 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392448
Molecular FormulaC17H16FN3O5
Molecular Weight361.33 g/mol
Exact Mass361.11
IUPAC Nameethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(F)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16FN3O5/c1-4-25-17(22)13-9(3)26-16(20)10(7-19)14(13)15-11(18)5-8(2)6-12(15)21(23)24/h5-6,14H,4,20H2,1-3H3
InChIKeyRMONGLJTLLLSAX-UHFFFAOYSA-N
XLogP2.69
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-difluoro-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392901
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
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
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-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391114
[2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide
CID 169392911
ethyl 6-amino-5-cyano-4-(2,6-difluoro-3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392984
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate (CID 169392448) is ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(F)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is RMONGLJTLLLSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O5/c1-4-25-17(22)13-9(3)26-16(20)10(7-19)14(13)15-11(18)5-8(2)6-12(15)21(23)24/h5-6,14H,4,20H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 361.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).