7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one

C11H12N2O3 — CID 11345024

IUPAC7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one
SMILESO=C1c2cnccc2CCC1CC[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c14-11-9(4-6-13(15)16)2-1-8-3-5-12-7-10(8)11/h3,5,7,9H,1-2,4,6H2
InChIKeyHOBLMCFRMHPFOB-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.49
Rot. Bonds3

About 7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one

7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one (PubChem CID 11345024) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one.

Molecular Properties

Compound Name7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one
PubChem CID11345024
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one
SMILESO=C1c2cnccc2CCC1CC[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c14-11-9(4-6-13(15)16)2-1-8-3-5-12-7-10(8)11/h3,5,7,9H,1-2,4,6H2
InChIKeyHOBLMCFRMHPFOB-UHFFFAOYSA-N
XLogP1.49
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one?
The IUPAC name of 7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one (CID 11345024) is 7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one.
What is the SMILES notation for 7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one?
The canonical SMILES for 7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one is O=C1c2cnccc2CCC1CC[N+](=O)[O-].
What is the InChIKey of 7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one?
The InChIKey is HOBLMCFRMHPFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c14-11-9(4-6-13(15)16)2-1-8-3-5-12-7-10(8)11/h3,5,7,9H,1-2,4,6H2.
What are the key properties of 7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one?
7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one has a molecular weight of 220.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-nitroethyl)-6,7-dihydro-5H-isoquinolin-8-one is sourced from PubChem (CID 11345024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).