1-nitroisoquinoline

C9H6N2O2 — CID 10986764

IUPAC1-nitroisoquinoline
SMILESO=[N+]([O-])c1nccc2ccccc12
InChIInChI=1S/C9H6N2O2/c12-11(13)9-8-4-2-1-3-7(8)5-6-10-9/h1-6H
InChIKeyVDTUSEIYUROSGJ-UHFFFAOYSA-N
MW174.16 g/mol
LogP2.14
Rot. Bonds1

About 1-nitroisoquinoline

1-nitroisoquinoline (PubChem CID 10986764) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 1-nitroisoquinoline.

Molecular Properties

Compound Name1-nitroisoquinoline
PubChem CID10986764
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name1-nitroisoquinoline
SMILESO=[N+]([O-])c1nccc2ccccc12
InChIInChI=1S/C9H6N2O2/c12-11(13)9-8-4-2-1-3-7(8)5-6-10-9/h1-6H
InChIKeyVDTUSEIYUROSGJ-UHFFFAOYSA-N
XLogP2.14
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 52.14
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

5-Nitroisoquinoline
CID 69085
1-Isoquinolinamine
CID 73742
isoquinolin-N-oxide
CID 290378
Isoquinolin-3-Amine
CID 311869
2-(Pyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 44380878
5,6,7,8-Tetrahydroisoquinolin-3-amine
CID 13302397
Isoquinoline-1,7-diamine
CID 21862655
3-(4-Methylpiperazin-1-yl)-isoquinoline
CID 13025568
2-(5-Nitropyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 2849052
N-methylisoquinolin-1-amine
CID 22978454
5,6,7,8-Tetrahydroisoquinolin-1-amine
CID 15871186
3-Methyl-2-nitropyridine
CID 564205

Frequently Asked Questions

What is the IUPAC name of 1-nitroisoquinoline?
The IUPAC name of 1-nitroisoquinoline (CID 10986764) is 1-nitroisoquinoline.
What is the SMILES notation for 1-nitroisoquinoline?
The canonical SMILES for 1-nitroisoquinoline is O=[N+]([O-])c1nccc2ccccc12.
What is the InChIKey of 1-nitroisoquinoline?
The InChIKey is VDTUSEIYUROSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-11(13)9-8-4-2-1-3-7(8)5-6-10-9/h1-6H.
What are the key properties of 1-nitroisoquinoline?
1-nitroisoquinoline has a molecular weight of 174.16 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroisoquinoline is sourced from PubChem (CID 10986764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).