2-(5-nitroisoquinolin-8-yl)acetonitrile

C11H7N3O2 — CID 103142991

IUPAC2-(5-nitroisoquinolin-8-yl)acetonitrile
SMILESN#CCc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C11H7N3O2/c12-5-3-8-1-2-11(14(15)16)9-4-6-13-7-10(8)9/h1-2,4,6-7H,3H2
InChIKeyVFUYDWGWORDKFN-UHFFFAOYSA-N
MW213.20 g/mol
LogP2.21
Rot. Bonds2

About 2-(5-nitroisoquinolin-8-yl)acetonitrile

2-(5-nitroisoquinolin-8-yl)acetonitrile (PubChem CID 103142991) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 2-(5-nitroisoquinolin-8-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-nitroisoquinolin-8-yl)acetonitrile
PubChem CID103142991
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name2-(5-nitroisoquinolin-8-yl)acetonitrile
SMILESN#CCc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C11H7N3O2/c12-5-3-8-1-2-11(14(15)16)9-4-6-13-7-10(8)9/h1-2,4,6-7H,3H2
InChIKeyVFUYDWGWORDKFN-UHFFFAOYSA-N
XLogP2.21
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 52.21
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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Related Compounds

8-chloro-5-nitroisoquinoline
CID 53420876
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile
CID 168544035
2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile
CID 103140594
5-nitroisoquinoline-8-sulfonamide
CID 103142769
N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine
CID 171393790
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine
CID 63196644
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 63200945
8-nitroisoquinoline-5-carbaldehyde
CID 165144248
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitroisoquinolin-8-yl)acetonitrile?
The IUPAC name of 2-(5-nitroisoquinolin-8-yl)acetonitrile (CID 103142991) is 2-(5-nitroisoquinolin-8-yl)acetonitrile.
What is the SMILES notation for 2-(5-nitroisoquinolin-8-yl)acetonitrile?
The canonical SMILES for 2-(5-nitroisoquinolin-8-yl)acetonitrile is N#CCc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of 2-(5-nitroisoquinolin-8-yl)acetonitrile?
The InChIKey is VFUYDWGWORDKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c12-5-3-8-1-2-11(14(15)16)9-4-6-13-7-10(8)9/h1-2,4,6-7H,3H2.
What are the key properties of 2-(5-nitroisoquinolin-8-yl)acetonitrile?
2-(5-nitroisoquinolin-8-yl)acetonitrile has a molecular weight of 213.20 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitroisoquinolin-8-yl)acetonitrile is sourced from PubChem (CID 103142991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).