isoquinoline;nitrobenzene

C15H12N2O2 — CID 71001865

IUPACisoquinoline;nitrobenzene
SMILESO=[N+]([O-])c1ccccc1.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C6H5NO2/c1-2-4-9-7-10-6-5-8(9)3-1;8-7(9)6-4-2-1-3-5-6/h1-7H;1-5H
InChIKeyJKZYCLZKMLADKU-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.83
Rot. Bonds1

About isoquinoline;nitrobenzene

isoquinoline;nitrobenzene (PubChem CID 71001865) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is isoquinoline;nitrobenzene.

Molecular Properties

Compound Nameisoquinoline;nitrobenzene
PubChem CID71001865
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Nameisoquinoline;nitrobenzene
SMILESO=[N+]([O-])c1ccccc1.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C6H5NO2/c1-2-4-9-7-10-6-5-8(9)3-1;8-7(9)6-4-2-1-3-5-6/h1-7H;1-5H
InChIKeyJKZYCLZKMLADKU-UHFFFAOYSA-N
XLogP3.83
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.83
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

iron(3+);nitrobenzene;trichloride
CID 70503336
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
hydroxylamine;isoquinoline
CID 158472415
ethane;isoquinoline;hydroiodide
CID 153349858
magnesium;hydride;nitrobenzene
CID 173371093
iron;methane;nitrobenzene
CID 175081715
but-2-enedioic acid;isoquinoline
CID 66628488
dichloroiron;isoquinoline
CID 157065360

Frequently Asked Questions

What is the IUPAC name of isoquinoline;nitrobenzene?
The IUPAC name of isoquinoline;nitrobenzene (CID 71001865) is isoquinoline;nitrobenzene.
What is the SMILES notation for isoquinoline;nitrobenzene?
The canonical SMILES for isoquinoline;nitrobenzene is O=[N+]([O-])c1ccccc1.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;nitrobenzene?
The InChIKey is JKZYCLZKMLADKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C6H5NO2/c1-2-4-9-7-10-6-5-8(9)3-1;8-7(9)6-4-2-1-3-5-6/h1-7H;1-5H.
What are the key properties of isoquinoline;nitrobenzene?
isoquinoline;nitrobenzene has a molecular weight of 252.27 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;nitrobenzene is sourced from PubChem (CID 71001865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).