N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine

C15H14N4O2 — CID 79108342

IUPACN-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine
SMILESCc1ccc(C)n1Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H14N4O2/c1-10-3-4-11(2)18(10)17-14-5-6-15(19(20)21)13-9-16-8-7-12(13)14/h3-9,17H,1-2H3
InChIKeyWJOXUHDGQFXCNY-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.44
Rot. Bonds3

About N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine

N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine (PubChem CID 79108342) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine
PubChem CID79108342
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC NameN-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine
SMILESCc1ccc(C)n1Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H14N4O2/c1-10-3-4-11(2)18(10)17-14-5-6-15(19(20)21)13-9-16-8-7-12(13)14/h3-9,17H,1-2H3
InChIKeyWJOXUHDGQFXCNY-UHFFFAOYSA-N
XLogP3.44
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

N-(2,5-dimethylpyrrol-1-yl)-5-nitroquinolin-8-amine
CID 79108207
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
N-(1-methylcyclobutyl)-8-nitroisoquinolin-5-amine
CID 115765390
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 114942880
N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
CID 115695558
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine (CID 79108342) is N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine is Cc1ccc(C)n1Nc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine?
The InChIKey is WJOXUHDGQFXCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-10-3-4-11(2)18(10)17-14-5-6-15(19(20)21)13-9-16-8-7-12(13)14/h3-9,17H,1-2H3.
What are the key properties of N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine?
N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine has a molecular weight of 282.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 79108342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).