5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide

C25H20N4O6 — CID 118001684

IUPAC5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C25H20N4O6/c30-24(26-14-13-17-5-2-1-3-6-17)21-15-20-22(7-4-8-23(20)29(34)35)27(25(21)31)16-18-9-11-19(12-10-18)28(32)33/h1-12,15H,13-14,16H2,(H,26,30)
InChIKeyFXNBFOULBNUSPV-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.84
Rot. Bonds8

About 5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide

5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide (PubChem CID 118001684) has the molecular formula C25H20N4O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is 5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
PubChem CID118001684
Molecular FormulaC25H20N4O6
Molecular Weight472.46 g/mol
Exact Mass472.14
IUPAC Name5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C25H20N4O6/c30-24(26-14-13-17-5-2-1-3-6-17)21-15-20-22(7-4-8-23(20)29(34)35)27(25(21)31)16-18-9-11-19(12-10-18)28(32)33/h1-12,15H,13-14,16H2,(H,26,30)
InChIKeyFXNBFOULBNUSPV-UHFFFAOYSA-N
XLogP3.84
TPSA137.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.84
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 5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The IUPAC name of 5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide (CID 118001684) is 5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide.
What is the SMILES notation for 5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The canonical SMILES for 5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide is O=C(NCCc1ccccc1)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The InChIKey is FXNBFOULBNUSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O6/c30-24(26-14-13-17-5-2-1-3-6-17)21-15-20-22(7-4-8-23(20)29(34)35)27(25(21)31)16-18-9-11-19(12-10-18)28(32)33/h1-12,15H,13-14,16H2,(H,26,30).
What are the key properties of 5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide has a molecular weight of 472.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[(4-nitrophenyl)methyl]-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide is sourced from PubChem (CID 118001684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).