N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine

C13H13N3O2 — CID 123921609

IUPACN,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine
SMILESCN(C)C=Cc1ccc2cnccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-15(2)8-6-10-3-4-11-9-14-7-5-12(11)13(10)16(17)18/h3-9H,1-2H3
InChIKeyWCXMRTPJEMSDFV-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.68
Rot. Bonds3

About N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine

N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine (PubChem CID 123921609) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine
PubChem CID123921609
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine
SMILESCN(C)C=Cc1ccc2cnccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-15(2)8-6-10-3-4-11-9-14-7-5-12(11)13(10)16(17)18/h3-9H,1-2H3
InChIKeyWCXMRTPJEMSDFV-UHFFFAOYSA-N
XLogP2.68
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine?
The IUPAC name of N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine (CID 123921609) is N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine.
What is the SMILES notation for N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine?
The canonical SMILES for N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine is CN(C)C=Cc1ccc2cnccc2c1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine?
The InChIKey is WCXMRTPJEMSDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-15(2)8-6-10-3-4-11-9-14-7-5-12(11)13(10)16(17)18/h3-9H,1-2H3.
What are the key properties of N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine?
N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine has a molecular weight of 243.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine is sourced from PubChem (CID 123921609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).