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

C15H13NO6 — CID 891391

IUPAC(3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO6/c1-9-6-13(17)22-10(2)14(9)15(18)21-8-11-4-3-5-12(7-11)16(19)20/h3-7H,8H2,1-2H3
InChIKeyMOAHRJZJGJYJFO-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.52
Rot. Bonds4

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

(3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 891391) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID891391
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name(3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO6/c1-9-6-13(17)22-10(2)14(9)15(18)21-8-11-4-3-5-12(7-11)16(19)20/h3-7H,8H2,1-2H3
InChIKeyMOAHRJZJGJYJFO-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 891391) is (3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1cc(=O)oc(C)c1C(=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is MOAHRJZJGJYJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c1-9-6-13(17)22-10(2)14(9)15(18)21-8-11-4-3-5-12(7-11)16(19)20/h3-7H,8H2,1-2H3.
What are the key properties of (3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
(3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 303.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 891391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).