1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one

C12H14N2O3 — CID 3584767

IUPAC1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
SMILESCCCC(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H14N2O3/c1-2-3-12(15)13-7-6-9-8-10(14(16)17)4-5-11(9)13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHENMLCZWYJNJEW-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.28
Rot. Bonds3

About 1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one

1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one (PubChem CID 3584767) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
PubChem CID3584767
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
SMILESCCCC(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H14N2O3/c1-2-3-12(15)13-7-6-9-8-10(14(16)17)4-5-11(9)13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHENMLCZWYJNJEW-UHFFFAOYSA-N
XLogP2.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928165
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 51281635
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27355024
2-(2,6-dichlorophenyl)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102372
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 75402610
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one?
The IUPAC name of 1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one (CID 3584767) is 1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one.
What is the SMILES notation for 1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one?
The canonical SMILES for 1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one is CCCC(=O)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one?
The InChIKey is HENMLCZWYJNJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-3-12(15)13-7-6-9-8-10(14(16)17)4-5-11(9)13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one?
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one has a molecular weight of 234.25 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one is sourced from PubChem (CID 3584767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).