2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

C20H17N3O5 — CID 31287635

IUPAC2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc2c(c1)CCCN2C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H17N3O5/c1-12-7-8-15-13(10-12)4-3-9-21(15)17(24)11-22-19(25)14-5-2-6-16(23(27)28)18(14)20(22)26/h2,5-8,10H,3-4,9,11H2,1H3
InChIKeyMJNSJBQJWRFUHD-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.48
Rot. Bonds3

About 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 31287635) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID31287635
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc2c(c1)CCCN2C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H17N3O5/c1-12-7-8-15-13(10-12)4-3-9-21(15)17(24)11-22-19(25)14-5-2-6-16(23(27)28)18(14)20(22)26/h2,5-8,10H,3-4,9,11H2,1H3
InChIKeyMJNSJBQJWRFUHD-UHFFFAOYSA-N
XLogP2.48
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.48
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 55661110
2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 1290151
2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 55661378
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 9152997
2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 112762105
6-methyl-1-(2-nitrophenyl)-3,4-dihydro-2H-quinoline
CID 21297656
(4-bromo-3-nitrophenyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26083841
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3990242
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 4273117
2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 51239360
10-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]acridin-9-one
CID 25332662

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 31287635) is 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is Cc1ccc2c(c1)CCCN2C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is MJNSJBQJWRFUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-12-7-8-15-13(10-12)4-3-9-21(15)17(24)11-22-19(25)14-5-2-6-16(23(27)28)18(14)20(22)26/h2,5-8,10H,3-4,9,11H2,1H3.
What are the key properties of 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 379.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 31287635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).