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

C17H18N2O5 — CID 7150645

IUPAC(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate
SMILESCc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C17H18N2O5/c1-10-9-13(14(19(22)23)15(20)18-10)24-16(21)11-5-7-12(8-6-11)17(2,3)4/h5-9H,1-4H3,(H,18,20)
InChIKeyNSXLIEUDHCRWKF-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.11
Rot. Bonds3

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

(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate (PubChem CID 7150645) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate
PubChem CID7150645
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate
SMILESCc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C17H18N2O5/c1-10-9-13(14(19(22)23)15(20)18-10)24-16(21)11-5-7-12(8-6-11)17(2,3)4/h5-9H,1-4H3,(H,18,20)
InChIKeyNSXLIEUDHCRWKF-UHFFFAOYSA-N
XLogP3.11
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.11
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-tert-butylbenzoate?
The IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate (CID 7150645) is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate.
What is the SMILES notation for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate?
The canonical SMILES for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate is Cc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate?
The InChIKey is NSXLIEUDHCRWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-10-9-13(14(19(22)23)15(20)18-10)24-16(21)11-5-7-12(8-6-11)17(2,3)4/h5-9H,1-4H3,(H,18,20).
What are the key properties of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate?
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 4-tert-butylbenzoate has a molecular weight of 330.34 g/mol, XLogP of 3.11, 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-tert-butylbenzoate is sourced from PubChem (CID 7150645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).