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

C17H18N2O6 — CID 3128779

IUPACethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6/c1-4-24-17(21)15-14(11-7-5-6-8-12(11)19(22)23)13(9(2)20)10(3)25-16(15)18/h5-8,14H,4,18H2,1-3H3
InChIKeyDZDHJHBBBYVEDJ-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.31
Rot. Bonds5

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

ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate (PubChem CID 3128779) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
PubChem CID3128779
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Nameethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6/c1-4-24-17(21)15-14(11-7-5-6-8-12(11)19(22)23)13(9(2)20)10(3)25-16(15)18/h5-8,14H,4,18H2,1-3H3
InChIKeyDZDHJHBBBYVEDJ-UHFFFAOYSA-N
XLogP2.31
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.31
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 (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613813
ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
CID 23961714
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613819
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 42583874
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
diethyl 2-amino-4-(2-methoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 23826620
prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3900252
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate (CID 3128779) is ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
The InChIKey is DZDHJHBBBYVEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-4-24-17(21)15-14(11-7-5-6-8-12(11)19(22)23)13(9(2)20)10(3)25-16(15)18/h5-8,14H,4,18H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3128779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).