2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

C17H15N3O6 — CID 27190512

IUPAC2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O6/c1-11-8-14(3-5-15(11)20(24)25)26-10-17(21)18-7-6-12-9-13(19(22)23)2-4-16(12)18/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYMZKLNZEAWMKGX-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.78
Rot. Bonds5

About 2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 27190512) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID27190512
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O6/c1-11-8-14(3-5-15(11)20(24)25)26-10-17(21)18-7-6-12-9-13(19(22)23)2-4-16(12)18/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYMZKLNZEAWMKGX-UHFFFAOYSA-N
XLogP2.78
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone
CID 41459030
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373
methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate
CID 27311133
4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 37323066
2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24527680
4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one
CID 27311229
ethyl 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzoate
CID 24526608
3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
CID 8978225
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
1-(5-methyl-2,3-dihydroindol-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 155953056
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (CID 27190512) is 2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is Cc1cc(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is YMZKLNZEAWMKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-11-8-14(3-5-15(11)20(24)25)26-10-17(21)18-7-6-12-9-13(19(22)23)2-4-16(12)18/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 357.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 27190512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).