2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile

C14H14N4O2 — CID 103140594

IUPAC2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile
SMILESCC(C#N)CN(C)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H14N4O2/c1-10(7-15)9-17(2)13-3-4-14(18(19)20)11-5-6-16-8-12(11)13/h3-6,8,10H,9H2,1-2H3
InChIKeyIFZHFPIKHQPNIW-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.74
Rot. Bonds4

About 2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile

2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile (PubChem CID 103140594) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile
PubChem CID103140594
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile
SMILESCC(C#N)CN(C)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H14N4O2/c1-10(7-15)9-17(2)13-3-4-14(18(19)20)11-5-6-16-8-12(11)13/h3-6,8,10H,9H2,1-2H3
InChIKeyIFZHFPIKHQPNIW-UHFFFAOYSA-N
XLogP2.74
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile
CID 102713971
methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787
2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
CID 103142590
3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
2-(5-nitroisoquinolin-8-yl)acetonitrile
CID 103142991
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821
2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol
CID 103142518
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133288140

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile (CID 103140594) is 2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile is CC(C#N)CN(C)c1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of 2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile?
The InChIKey is IFZHFPIKHQPNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-10(7-15)9-17(2)13-3-4-14(18(19)20)11-5-6-16-8-12(11)13/h3-6,8,10H,9H2,1-2H3.
What are the key properties of 2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile?
2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile has a molecular weight of 270.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile is sourced from PubChem (CID 103140594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).