[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate

C19H17NO5 — CID 7834734

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H17NO5/c1-12(18(21)16-6-5-13-3-2-4-15(13)11-16)25-19(22)14-7-9-17(10-8-14)20(23)24/h5-12H,2-4H2,1H3/t12-/m1/s1
InChIKeyVEAZTACMRGSFIU-GFCCVEGCSA-N
MW339.35 g/mol
LogP3.51
Rot. Bonds5

About [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate (PubChem CID 7834734) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
PubChem CID7834734
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H17NO5/c1-12(18(21)16-6-5-13-3-2-4-15(13)11-16)25-19(22)14-7-9-17(10-8-14)20(23)24/h5-12H,2-4H2,1H3/t12-/m1/s1
InChIKeyVEAZTACMRGSFIU-GFCCVEGCSA-N
XLogP3.51
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.51
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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Launch Full Analysis

Related Compounds

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759501
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983252
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7794882
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204098
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 42986216
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7785718
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170377
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 43030638
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743797
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490560
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666637

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate (CID 7834734) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate is C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate?
The InChIKey is VEAZTACMRGSFIU-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17NO5/c1-12(18(21)16-6-5-13-3-2-4-15(13)11-16)25-19(22)14-7-9-17(10-8-14)20(23)24/h5-12H,2-4H2,1H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate has a molecular weight of 339.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 7834734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).