8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one

C17H12N2O5 — CID 4606482

IUPAC8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one
SMILESCOc1cccc2c(=O)c(C(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c12
InChIInChI=1S/C17H12N2O5/c1-24-14-4-2-3-12-15(14)18-9-13(17(12)21)16(20)10-5-7-11(8-6-10)19(22)23/h2-9H,1H3,(H,18,21)
InChIKeyOXSQGPLROMYXGI-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.68
Rot. Bonds4

About 8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one

8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one (PubChem CID 4606482) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one
PubChem CID4606482
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one
SMILESCOc1cccc2c(=O)c(C(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c12
InChIInChI=1S/C17H12N2O5/c1-24-14-4-2-3-12-15(14)18-9-13(17(12)21)16(20)10-5-7-11(8-6-10)19(22)23/h2-9H,1H3,(H,18,21)
InChIKeyOXSQGPLROMYXGI-UHFFFAOYSA-N
XLogP2.68
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.68
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 8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one?
The IUPAC name of 8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one (CID 4606482) is 8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one.
What is the SMILES notation for 8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one?
The canonical SMILES for 8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one is COc1cccc2c(=O)c(C(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c12.
What is the InChIKey of 8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one?
The InChIKey is OXSQGPLROMYXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-24-14-4-2-3-12-15(14)18-9-13(17(12)21)16(20)10-5-7-11(8-6-10)19(22)23/h2-9H,1H3,(H,18,21).
What are the key properties of 8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one?
8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one has a molecular weight of 324.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(4-nitrobenzoyl)-1H-quinolin-4-one is sourced from PubChem (CID 4606482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).