(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate

C19H16N2O4 — CID 8824958

IUPAC(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
SMILESCc1nc2ccccc2c(C)c1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O4/c1-12-16-5-3-4-6-17(16)20-13(2)18(12)19(22)25-11-14-7-9-15(10-8-14)21(23)24/h3-10H,11H2,1-2H3
InChIKeyXGDBNZYAEIUGDC-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.12
Rot. Bonds4

About (4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate

(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate (PubChem CID 8824958) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
PubChem CID8824958
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
SMILESCc1nc2ccccc2c(C)c1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O4/c1-12-16-5-3-4-6-17(16)20-13(2)18(12)19(22)25-11-14-7-9-15(10-8-14)21(23)24/h3-10H,11H2,1-2H3
InChIKeyXGDBNZYAEIUGDC-UHFFFAOYSA-N
XLogP4.12
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.12
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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Related Compounds

(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3994071
(4-methylphenyl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501789
(4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 1424730
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3524806
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3504635
[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 19132559
(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 958589
ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate
CID 7893499
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825051
benzyl 6,8-dimethyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 30333547

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate (CID 8824958) is (4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate is Cc1nc2ccccc2c(C)c1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate?
The InChIKey is XGDBNZYAEIUGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12-16-5-3-4-6-17(16)20-13(2)18(12)19(22)25-11-14-7-9-15(10-8-14)21(23)24/h3-10H,11H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate?
(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 8824958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).