4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one

C18H17N3O3 — CID 3399189

IUPAC4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one
SMILESCN(Cc1ccccc1)c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12
InChIInChI=1S/C18H17N3O3/c1-19(12-13-8-4-3-5-9-13)16-14-10-6-7-11-15(14)20(2)18(22)17(16)21(23)24/h3-11H,12H2,1-2H3
InChIKeyZHADVAKVBGAQPS-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.08
Rot. Bonds4

About 4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one

4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one (PubChem CID 3399189) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one
PubChem CID3399189
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one
SMILESCN(Cc1ccccc1)c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12
InChIInChI=1S/C18H17N3O3/c1-19(12-13-8-4-3-5-9-13)16-14-10-6-7-11-15(14)20(2)18(22)17(16)21(23)24/h3-11H,12H2,1-2H3
InChIKeyZHADVAKVBGAQPS-UHFFFAOYSA-N
XLogP3.08
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
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 4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one?
The IUPAC name of 4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one (CID 3399189) is 4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one.
What is the SMILES notation for 4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one?
The canonical SMILES for 4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one is CN(Cc1ccccc1)c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12.
What is the InChIKey of 4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one?
The InChIKey is ZHADVAKVBGAQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-19(12-13-8-4-3-5-9-13)16-14-10-6-7-11-15(14)20(2)18(22)17(16)21(23)24/h3-11H,12H2,1-2H3.
What are the key properties of 4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one?
4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one has a molecular weight of 323.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one is sourced from PubChem (CID 3399189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).