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

C15H16N4O2 — CID 102713971

IUPAC2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile
SMILESCc1cc2c(N(C)CC(C)C#N)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H16N4O2/c1-10(7-16)9-18(3)14-4-5-15(19(20)21)13-8-17-11(2)6-12(13)14/h4-6,8,10H,9H2,1-3H3
InChIKeySPBZMUZHXLJCQH-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.05
Rot. Bonds4

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

2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile (PubChem CID 102713971) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile
PubChem CID102713971
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile
SMILESCc1cc2c(N(C)CC(C)C#N)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H16N4O2/c1-10(7-16)9-18(3)14-4-5-15(19(20)21)13-8-17-11(2)6-12(13)14/h4-6,8,10H,9H2,1-3H3
InChIKeySPBZMUZHXLJCQH-UHFFFAOYSA-N
XLogP3.05
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.05
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-(5-nitroisoquinolin-8-yl)amino]propanenitrile
CID 103140594
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile
CID 104507530
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
CID 106231633
2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 102713978
3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile
CID 79172605
3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile
CID 112623009
2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid
CID 102713981
3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 102713155

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile (CID 102713971) is 2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile is Cc1cc2c(N(C)CC(C)C#N)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile?
The InChIKey is SPBZMUZHXLJCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-10(7-16)9-18(3)14-4-5-15(19(20)21)13-8-17-11(2)6-12(13)14/h4-6,8,10H,9H2,1-3H3.
What are the key properties of 2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile?
2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile has a molecular weight of 284.32 g/mol, XLogP of 3.05, 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-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile is sourced from PubChem (CID 102713971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).