[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate

C17H15NO7 — CID 701989

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2c(C)cc(=O)oc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO7/c1-9-4-5-12(7-13(9)18(22)23)14(19)8-24-17(21)16-10(2)6-15(20)25-11(16)3/h4-7H,8H2,1-3H3
InChIKeyUBADWQUUVXVQHN-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.51
Rot. Bonds5

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 701989) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID701989
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2c(C)cc(=O)oc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO7/c1-9-4-5-12(7-13(9)18(22)23)14(19)8-24-17(21)16-10(2)6-15(20)25-11(16)3/h4-7H,8H2,1-3H3
InChIKeyUBADWQUUVXVQHN-UHFFFAOYSA-N
XLogP2.51
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 701989) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1ccc(C(=O)COC(=O)c2c(C)cc(=O)oc2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is UBADWQUUVXVQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c1-9-4-5-12(7-13(9)18(22)23)14(19)8-24-17(21)16-10(2)6-15(20)25-11(16)3/h4-7H,8H2,1-3H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 345.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 701989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).