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

C15H14N2O5 — CID 7150644

IUPAC(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate
SMILESCc1cc(OC(=O)c2ccc(C)c(C)c2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C15H14N2O5/c1-8-4-5-11(6-9(8)2)15(19)22-12-7-10(3)16-14(18)13(12)17(20)21/h4-7H,1-3H3,(H,16,18)
InChIKeyQHSBMHQCRRZLNS-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.43
Rot. Bonds3

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

(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate (PubChem CID 7150644) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate.

Molecular Properties

Compound Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate
PubChem CID7150644
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate
SMILESCc1cc(OC(=O)c2ccc(C)c(C)c2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C15H14N2O5/c1-8-4-5-11(6-9(8)2)15(19)22-12-7-10(3)16-14(18)13(12)17(20)21/h4-7H,1-3H3,(H,16,18)
InChIKeyQHSBMHQCRRZLNS-UHFFFAOYSA-N
XLogP2.43
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.43
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) 3,4-dimethylbenzoate?
The IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate (CID 7150644) is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate.
What is the SMILES notation for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate?
The canonical SMILES for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate is Cc1cc(OC(=O)c2ccc(C)c(C)c2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate?
The InChIKey is QHSBMHQCRRZLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-8-4-5-11(6-9(8)2)15(19)22-12-7-10(3)16-14(18)13(12)17(20)21/h4-7H,1-3H3,(H,16,18).
What are the key properties of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate?
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3,4-dimethylbenzoate has a molecular weight of 302.29 g/mol, XLogP of 2.43, 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) 3,4-dimethylbenzoate is sourced from PubChem (CID 7150644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).