(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate

C14H12N2O5 — CID 7150642

IUPAC(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5/c1-8-3-5-10(6-4-8)14(18)21-11-7-9(2)15-13(17)12(11)16(19)20/h3-7H,1-2H3,(H,15,17)
InChIKeyZIXIKVPBAWQVSC-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.12
Rot. Bonds3

About (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate

(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate (PubChem CID 7150642) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate
PubChem CID7150642
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5/c1-8-3-5-10(6-4-8)14(18)21-11-7-9(2)15-13(17)12(11)16(19)20/h3-7H,1-2H3,(H,15,17)
InChIKeyZIXIKVPBAWQVSC-UHFFFAOYSA-N
XLogP2.12
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate?
The IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate (CID 7150642) is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate.
What is the SMILES notation for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate?
The canonical SMILES for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate?
The InChIKey is ZIXIKVPBAWQVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-8-3-5-10(6-4-8)14(18)21-11-7-9(2)15-13(17)12(11)16(19)20/h3-7H,1-2H3,(H,15,17).
What are the key properties of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate?
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate has a molecular weight of 288.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-methylbenzoate is sourced from PubChem (CID 7150642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).