6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one

C9H9N2O3P — CID 58851470

IUPAC6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc([N+](=O)[O-])cc2CCN1P
InChIInChI=1S/C9H9N2O3P/c12-9-8-2-1-7(11(13)14)5-6(8)3-4-10(9)15/h1-2,5H,3-4,15H2
InChIKeyKWVXBESPNXZBQJ-UHFFFAOYSA-N
MW224.16 g/mol
LogP1.38
Rot. Bonds1

About 6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one

6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one (PubChem CID 58851470) has the molecular formula C9H9N2O3P and a molecular weight of 224.16 g/mol. Its IUPAC name is 6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one
PubChem CID58851470
Molecular FormulaC9H9N2O3P
Molecular Weight224.16 g/mol
Exact Mass224.04
IUPAC Name6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc([N+](=O)[O-])cc2CCN1P
InChIInChI=1S/C9H9N2O3P/c12-9-8-2-1-7(11(13)14)5-6(8)3-4-10(9)15/h1-2,5H,3-4,15H2
InChIKeyKWVXBESPNXZBQJ-UHFFFAOYSA-N
XLogP1.38
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 51.38
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 2918213
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2-(7-nitro-9H-fluoren-2-yl)isoindole-1,3-dione
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CID 19872049
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996
(2R)-2-methyl-5-nitro-2,3-dihydroinden-1-one
CID 124630134
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one (CID 58851470) is 6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one is O=C1c2ccc([N+](=O)[O-])cc2CCN1P.
What is the InChIKey of 6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is KWVXBESPNXZBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2O3P/c12-9-8-2-1-7(11(13)14)5-6(8)3-4-10(9)15/h1-2,5H,3-4,15H2.
What are the key properties of 6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one?
6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 224.16 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 58851470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).