(4-nitro-2,3-dihydroindol-1-yl) butanoate

C12H14N2O4 — CID 174469221

IUPAC(4-nitro-2,3-dihydroindol-1-yl) butanoate
SMILESCCCC(=O)ON1CCc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-2-4-12(15)18-13-8-7-9-10(13)5-3-6-11(9)14(16)17/h3,5-6H,2,4,7-8H2,1H3
InChIKeyAGKNBPNDUADFJS-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.22
Rot. Bonds4

About (4-nitro-2,3-dihydroindol-1-yl) butanoate

(4-nitro-2,3-dihydroindol-1-yl) butanoate (PubChem CID 174469221) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (4-nitro-2,3-dihydroindol-1-yl) butanoate.

Molecular Properties

Compound Name(4-nitro-2,3-dihydroindol-1-yl) butanoate
PubChem CID174469221
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(4-nitro-2,3-dihydroindol-1-yl) butanoate
SMILESCCCC(=O)ON1CCc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-2-4-12(15)18-13-8-7-9-10(13)5-3-6-11(9)14(16)17/h3,5-6H,2,4,7-8H2,1H3
InChIKeyAGKNBPNDUADFJS-UHFFFAOYSA-N
XLogP2.22
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.22
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

3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 120500994
(3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone
CID 71919047
(2S)-2-amino-1-(4-nitro-2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 119326470
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
[(2S,5R)-5-methyloxolan-2-yl]-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 97326598
1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one
CID 99820787
(4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate
CID 150563231
[(2-nitrophenyl)sulfonylamino] butanoate
CID 135332624
morpholin-2-yl-(4-nitro-2,3-dihydroindol-1-yl)methanone
CID 119788511
methyl 3-(2-hydroxy-6-nitrophenyl)propanoate
CID 174288633
1-(2-methyl-3-nitrophenyl)butan-1-one
CID 83969052
butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
CID 78821425

Frequently Asked Questions

What is the IUPAC name of (4-nitro-2,3-dihydroindol-1-yl) butanoate?
The IUPAC name of (4-nitro-2,3-dihydroindol-1-yl) butanoate (CID 174469221) is (4-nitro-2,3-dihydroindol-1-yl) butanoate.
What is the SMILES notation for (4-nitro-2,3-dihydroindol-1-yl) butanoate?
The canonical SMILES for (4-nitro-2,3-dihydroindol-1-yl) butanoate is CCCC(=O)ON1CCc2c1cccc2[N+](=O)[O-].
What is the InChIKey of (4-nitro-2,3-dihydroindol-1-yl) butanoate?
The InChIKey is AGKNBPNDUADFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-4-12(15)18-13-8-7-9-10(13)5-3-6-11(9)14(16)17/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of (4-nitro-2,3-dihydroindol-1-yl) butanoate?
(4-nitro-2,3-dihydroindol-1-yl) butanoate has a molecular weight of 250.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2,3-dihydroindol-1-yl) butanoate is sourced from PubChem (CID 174469221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).