isoquinolin-7-amine;7-nitroisoquinoline

C18H14N4O2 — CID 23211043

IUPACisoquinolin-7-amine;7-nitroisoquinoline
SMILESNc1ccc2ccncc2c1.O=[N+]([O-])c1ccc2ccncc2c1
InChIInChI=1S/C9H6N2O2.C9H8N2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9;10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H;1-6H,10H2
InChIKeyZQZADNYBVJRQIR-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.96
Rot. Bonds1

About isoquinolin-7-amine;7-nitroisoquinoline

isoquinolin-7-amine;7-nitroisoquinoline (PubChem CID 23211043) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is isoquinolin-7-amine;7-nitroisoquinoline.

Molecular Properties

Compound Nameisoquinolin-7-amine;7-nitroisoquinoline
PubChem CID23211043
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Nameisoquinolin-7-amine;7-nitroisoquinoline
SMILESNc1ccc2ccncc2c1.O=[N+]([O-])c1ccc2ccncc2c1
InChIInChI=1S/C9H6N2O2.C9H8N2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9;10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H;1-6H,10H2
InChIKeyZQZADNYBVJRQIR-UHFFFAOYSA-N
XLogP3.96
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-7-amine;7-nitroisoquinoline?
The IUPAC name of isoquinolin-7-amine;7-nitroisoquinoline (CID 23211043) is isoquinolin-7-amine;7-nitroisoquinoline.
What is the SMILES notation for isoquinolin-7-amine;7-nitroisoquinoline?
The canonical SMILES for isoquinolin-7-amine;7-nitroisoquinoline is Nc1ccc2ccncc2c1.O=[N+]([O-])c1ccc2ccncc2c1.
What is the InChIKey of isoquinolin-7-amine;7-nitroisoquinoline?
The InChIKey is ZQZADNYBVJRQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C9H8N2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9;10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H;1-6H,10H2.
What are the key properties of isoquinolin-7-amine;7-nitroisoquinoline?
isoquinolin-7-amine;7-nitroisoquinoline has a molecular weight of 318.34 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-7-amine;7-nitroisoquinoline is sourced from PubChem (CID 23211043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).