methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate

C21H20N2O5 — CID 134144805

IUPACmethyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C21H20N2O5/c1-13(2)15-9-7-14(8-10-15)12-22-18-5-4-6-19(23(26)27)16(18)11-17(20(22)24)21(25)28-3/h4-11,13H,12H2,1-3H3
InChIKeyTWUFIEHJRMSRIN-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.87
Rot. Bonds5

About methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate

methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate (PubChem CID 134144805) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate
PubChem CID134144805
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C21H20N2O5/c1-13(2)15-9-7-14(8-10-15)12-22-18-5-4-6-19(23(26)27)16(18)11-17(20(22)24)21(25)28-3/h4-11,13H,12H2,1-3H3
InChIKeyTWUFIEHJRMSRIN-UHFFFAOYSA-N
XLogP3.87
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate?
The IUPAC name of methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate (CID 134144805) is methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate is COC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(C(C)C)cc2)c1=O.
What is the InChIKey of methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate?
The InChIKey is TWUFIEHJRMSRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13(2)15-9-7-14(8-10-15)12-22-18-5-4-6-19(23(26)27)16(18)11-17(20(22)24)21(25)28-3/h4-11,13H,12H2,1-3H3.
What are the key properties of methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate?
methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate is sourced from PubChem (CID 134144805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).