2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one

C17H15NO3 — CID 63062296

IUPAC2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2CC1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO3/c19-17-14(11-13-6-1-3-7-15(13)17)10-9-12-5-2-4-8-16(12)18(20)21/h1-8,14H,9-11H2
InChIKeyHRQIINMPKYRFCR-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.58
Rot. Bonds4

About 2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one

2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one (PubChem CID 63062296) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one
PubChem CID63062296
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2CC1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO3/c19-17-14(11-13-6-1-3-7-15(13)17)10-9-12-5-2-4-8-16(12)18(20)21/h1-8,14H,9-11H2
InChIKeyHRQIINMPKYRFCR-UHFFFAOYSA-N
XLogP3.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.58
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

2-(2-fluoroethyl)-2,3-dihydroinden-1-one
CID 80695760
(2R)-2-[[(2R)-3-oxo-1,2-dihydroinden-2-yl]methyl]-2,3-dihydroinden-1-one
CID 910021
2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one
CID 12733660
2-[2-(2-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 63062129
2-[2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroinden-1-one
CID 103004235
2-[2-(2-nitrophenyl)ethyl]cyclohexan-1-amine
CID 63061960
2-[2-(2-nitrophenyl)ethyl]cyclopentan-1-amine
CID 63061613
2-(methoxymethyl)-2,3-dihydroinden-1-one
CID 71409050
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol
CID 66396989
N-[2-(2-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 63062965
1-bromo-2-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471642
2-(oxan-4-ylmethyl)-2,3-dihydroinden-1-one
CID 55066215

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one (CID 63062296) is 2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one is O=C1c2ccccc2CC1CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one?
The InChIKey is HRQIINMPKYRFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-17-14(11-13-6-1-3-7-15(13)17)10-9-12-5-2-4-8-16(12)18(20)21/h1-8,14H,9-11H2.
What are the key properties of 2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one?
2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one has a molecular weight of 281.31 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 63062296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).