prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate

C17H15N3O5 — CID 3900252

IUPACprop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5/c1-3-8-24-17(21)14-10(2)25-16(19)12(9-18)15(14)11-6-4-5-7-13(11)20(22)23/h3-7,15H,1,8,19H2,2H3
InChIKeyTUHASRYPLIYHBE-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.41
Rot. Bonds5

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

prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate (PubChem CID 3900252) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
PubChem CID3900252
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Nameprop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5/c1-3-8-24-17(21)14-10(2)25-16(19)12(9-18)15(14)11-6-4-5-7-13(11)20(22)23/h3-7,15H,1,8,19H2,2H3
InChIKeyTUHASRYPLIYHBE-UHFFFAOYSA-N
XLogP2.41
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (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-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390339
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
prop-2-enyl 6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 4518786
prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 14627921
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
prop-2-enyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4264900
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
(4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile
CID 40732293

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
The IUPAC name of prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate (CID 3900252) is prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
The InChIKey is TUHASRYPLIYHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-3-8-24-17(21)14-10(2)25-16(19)12(9-18)15(14)11-6-4-5-7-13(11)20(22)23/h3-7,15H,1,8,19H2,2H3.
What are the key properties of prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3900252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).