ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate

C15H13NO6 — CID 13497384

IUPACethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)oc1C
InChIInChI=1S/C15H13NO6/c1-3-21-14(17)12-8-13(15(18)22-9(12)2)10-4-6-11(7-5-10)16(19)20/h4-8H,3H2,1-2H3
InChIKeyXRZGGDITDYNUFD-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate

ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate (PubChem CID 13497384) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate
PubChem CID13497384
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Nameethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)oc1C
InChIInChI=1S/C15H13NO6/c1-3-21-14(17)12-8-13(15(18)22-9(12)2)10-4-6-11(7-5-10)16(19)20/h4-8H,3H2,1-2H3
InChIKeyXRZGGDITDYNUFD-UHFFFAOYSA-N
XLogP2.70
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.70
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

Methyl 4-nitrobenzoate
CID 12083
Ethyl 4-nitrocinnamate
CID 1268038
Ethyl 4-nitrobenzoate
CID 7457
Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester
CID 13281
Benzyl alcohol, p-nitro-, benzoate
CID 97533
Butyl 4-nitrobenzoate
CID 67121
Ethyl 4-nitrophenylacetate
CID 79517
Methyl 3-nitrobenzoate
CID 69260
Ethyl 3-nitrobenzoate
CID 69261
Benzoic acid, 4-nitro-, octyl ester
CID 80997
Tert-butyl 4-nitrobenzoate
CID 283005
Ethyl 3-(4-nitrophenyl)-2-propenoate
CID 95370

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate (CID 13497384) is ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate is CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)oc1C.
What is the InChIKey of ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate?
The InChIKey is XRZGGDITDYNUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c1-3-21-14(17)12-8-13(15(18)22-9(12)2)10-4-6-11(7-5-10)16(19)20/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate?
ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate has a molecular weight of 303.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(4-nitrophenyl)-6-oxopyran-3-carboxylate is sourced from PubChem (CID 13497384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).