7-azido-3,4-dihydro-2H-isoquinolin-1-one

C9H8N4O — CID 150585195

IUPAC7-azido-3,4-dihydro-2H-isoquinolin-1-one
SMILES[N-]=[N+]=Nc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C9H8N4O/c10-13-12-7-2-1-6-3-4-11-9(14)8(6)5-7/h1-2,5H,3-4H2,(H,11,14)
InChIKeyIORMWWHOALWRGR-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.91
Rot. Bonds1

About 7-azido-3,4-dihydro-2H-isoquinolin-1-one

7-azido-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 150585195) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 7-azido-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-azido-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID150585195
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name7-azido-3,4-dihydro-2H-isoquinolin-1-one
SMILES[N-]=[N+]=Nc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C9H8N4O/c10-13-12-7-2-1-6-3-4-11-9(14)8(6)5-7/h1-2,5H,3-4H2,(H,11,14)
InChIKeyIORMWWHOALWRGR-UHFFFAOYSA-N
XLogP1.91
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-azido-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-azido-3,4-dihydro-2H-isoquinolin-1-one (CID 150585195) is 7-azido-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-azido-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-azido-3,4-dihydro-2H-isoquinolin-1-one is [N-]=[N+]=Nc1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-azido-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is IORMWWHOALWRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c10-13-12-7-2-1-6-3-4-11-9(14)8(6)5-7/h1-2,5H,3-4H2,(H,11,14).
What are the key properties of 7-azido-3,4-dihydro-2H-isoquinolin-1-one?
7-azido-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 188.19 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 150585195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).