2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone

C21H22N2O4 — CID 90907034

IUPAC2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone
SMILESCCC1(CC)N=C(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(OC)ccc21
InChIInChI=1S/C21H22N2O4/c1-4-21(5-2)18-10-9-16(27-3)12-17(18)19(22-21)13-20(24)14-7-6-8-15(11-14)23(25)26/h6-12H,4-5,13H2,1-3H3
InChIKeyLKWOOYVEYBUYDY-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.69
Rot. Bonds7

About 2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone

2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone (PubChem CID 90907034) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone
PubChem CID90907034
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone
SMILESCCC1(CC)N=C(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(OC)ccc21
InChIInChI=1S/C21H22N2O4/c1-4-21(5-2)18-10-9-16(27-3)12-17(18)19(22-21)13-20(24)14-7-6-8-15(11-14)23(25)26/h6-12H,4-5,13H2,1-3H3
InChIKeyLKWOOYVEYBUYDY-UHFFFAOYSA-N
XLogP4.69
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.69
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-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
CID 70940154
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-methylbenzamide
CID 91565229
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4211405
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 3754402
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide
CID 90937622
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 99994996
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide
CID 91047086
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone
CID 91478687
N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide
CID 91303616

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone (CID 90907034) is 2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone is CCC1(CC)N=C(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(OC)ccc21.
What is the InChIKey of 2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone?
The InChIKey is LKWOOYVEYBUYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-21(5-2)18-10-9-16(27-3)12-17(18)19(22-21)13-20(24)14-7-6-8-15(11-14)23(25)26/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone?
2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone has a molecular weight of 366.42 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 90907034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).