ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate

C14H11NO6 — CID 12784909

IUPACethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
SMILESCCOC(=O)c1cc(=O)cc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H11NO6/c1-2-20-14(17)13-8-11(16)7-12(21-13)9-4-3-5-10(6-9)15(18)19/h3-8H,2H2,1H3
InChIKeyNERKQWKNYPWTSI-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.39
Rot. Bonds4

About ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate

ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate (PubChem CID 12784909) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
PubChem CID12784909
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Nameethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
SMILESCCOC(=O)c1cc(=O)cc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H11NO6/c1-2-20-14(17)13-8-11(16)7-12(21-13)9-4-3-5-10(6-9)15(18)19/h3-8H,2H2,1H3
InChIKeyNERKQWKNYPWTSI-UHFFFAOYSA-N
XLogP2.39
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-chlorophenyl)-4-oxopyran-2-carboxylate
CID 12784904
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
diethyl 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1345915
prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate
CID 95911119
ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 104842760
ethyl N-[[5-(3-nitrophenyl)furan-2-yl]methyl]carbamate
CID 57172800
ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate
CID 11335734
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone
CID 170860008
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate?
The IUPAC name of ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate (CID 12784909) is ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate is CCOC(=O)c1cc(=O)cc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate?
The InChIKey is NERKQWKNYPWTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-2-20-14(17)13-8-11(16)7-12(21-13)9-4-3-5-10(6-9)15(18)19/h3-8H,2H2,1H3.
What are the key properties of ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate?
ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate has a molecular weight of 289.24 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate is sourced from PubChem (CID 12784909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).