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

C14H11N3O7 — CID 7150681

IUPAC(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate
SMILESCc1cc(OC(=O)c2cccc([N+](=O)[O-])c2C)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C14H11N3O7/c1-7-6-11(12(17(22)23)13(18)15-7)24-14(19)9-4-3-5-10(8(9)2)16(20)21/h3-6H,1-2H3,(H,15,18)
InChIKeyLSASAKFOTHZMIX-UHFFFAOYSA-N
MW333.26 g/mol
LogP2.03
Rot. Bonds4

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

(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate (PubChem CID 7150681) has the molecular formula C14H11N3O7 and a molecular weight of 333.26 g/mol. Its IUPAC name is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate
PubChem CID7150681
Molecular FormulaC14H11N3O7
Molecular Weight333.26 g/mol
Exact Mass333.06
IUPAC Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate
SMILESCc1cc(OC(=O)c2cccc([N+](=O)[O-])c2C)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C14H11N3O7/c1-7-6-11(12(17(22)23)13(18)15-7)24-14(19)9-4-3-5-10(8(9)2)16(20)21/h3-6H,1-2H3,(H,15,18)
InChIKeyLSASAKFOTHZMIX-UHFFFAOYSA-N
XLogP2.03
TPSA145.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
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 (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate?
The IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate (CID 7150681) is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate.
What is the SMILES notation for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate?
The canonical SMILES for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate is Cc1cc(OC(=O)c2cccc([N+](=O)[O-])c2C)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate?
The InChIKey is LSASAKFOTHZMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O7/c1-7-6-11(12(17(22)23)13(18)15-7)24-14(19)9-4-3-5-10(8(9)2)16(20)21/h3-6H,1-2H3,(H,15,18).
What are the key properties of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate?
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate has a molecular weight of 333.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7150681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).