(6-methyl-8-nitro-2H-quinolin-1-yl) acetate

C12H12N2O4 — CID 139244304

IUPAC(6-methyl-8-nitro-2H-quinolin-1-yl) acetate
SMILESCC(=O)ON1CC=Cc2cc(C)cc([N+](=O)[O-])c21
InChIInChI=1S/C12H12N2O4/c1-8-6-10-4-3-5-13(18-9(2)15)12(10)11(7-8)14(16)17/h3-4,6-7H,5H2,1-2H3
InChIKeyMGODTKQTISPUDL-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.21
Rot. Bonds2

About (6-methyl-8-nitro-2H-quinolin-1-yl) acetate

(6-methyl-8-nitro-2H-quinolin-1-yl) acetate (PubChem CID 139244304) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (6-methyl-8-nitro-2H-quinolin-1-yl) acetate.

Molecular Properties

Compound Name(6-methyl-8-nitro-2H-quinolin-1-yl) acetate
PubChem CID139244304
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(6-methyl-8-nitro-2H-quinolin-1-yl) acetate
SMILESCC(=O)ON1CC=Cc2cc(C)cc([N+](=O)[O-])c21
InChIInChI=1S/C12H12N2O4/c1-8-6-10-4-3-5-13(18-9(2)15)12(10)11(7-8)14(16)17/h3-4,6-7H,5H2,1-2H3
InChIKeyMGODTKQTISPUDL-UHFFFAOYSA-N
XLogP2.21
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.21
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

2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
2,5-dimethyl-3-nitrobenzamide
CID 119008464
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CID 169355114
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-6-nitrophenol
CID 137199495
2,5-dimethyl-3-nitrobenzoyl chloride
CID 96829774
[3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate
CID 146291997
(3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103860
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589

Frequently Asked Questions

What is the IUPAC name of (6-methyl-8-nitro-2H-quinolin-1-yl) acetate?
The IUPAC name of (6-methyl-8-nitro-2H-quinolin-1-yl) acetate (CID 139244304) is (6-methyl-8-nitro-2H-quinolin-1-yl) acetate.
What is the SMILES notation for (6-methyl-8-nitro-2H-quinolin-1-yl) acetate?
The canonical SMILES for (6-methyl-8-nitro-2H-quinolin-1-yl) acetate is CC(=O)ON1CC=Cc2cc(C)cc([N+](=O)[O-])c21.
What is the InChIKey of (6-methyl-8-nitro-2H-quinolin-1-yl) acetate?
The InChIKey is MGODTKQTISPUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-8-6-10-4-3-5-13(18-9(2)15)12(10)11(7-8)14(16)17/h3-4,6-7H,5H2,1-2H3.
What are the key properties of (6-methyl-8-nitro-2H-quinolin-1-yl) acetate?
(6-methyl-8-nitro-2H-quinolin-1-yl) acetate has a molecular weight of 248.24 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-8-nitro-2H-quinolin-1-yl) acetate is sourced from PubChem (CID 139244304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).