N,3-dimethyl-8-nitroisoquinolin-5-amine

C11H11N3O2 — CID 102714194

IUPACN,3-dimethyl-8-nitroisoquinolin-5-amine
SMILESCNc1ccc([N+](=O)[O-])c2cnc(C)cc12
InChIInChI=1S/C11H11N3O2/c1-7-5-8-9(6-13-7)11(14(15)16)4-3-10(8)12-2/h3-6,12H,1-2H3
InChIKeyYEGFJQHMWBQOTJ-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.49
Rot. Bonds2

About N,3-dimethyl-8-nitroisoquinolin-5-amine

N,3-dimethyl-8-nitroisoquinolin-5-amine (PubChem CID 102714194) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is N,3-dimethyl-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN,3-dimethyl-8-nitroisoquinolin-5-amine
PubChem CID102714194
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC NameN,3-dimethyl-8-nitroisoquinolin-5-amine
SMILESCNc1ccc([N+](=O)[O-])c2cnc(C)cc12
InChIInChI=1S/C11H11N3O2/c1-7-5-8-9(6-13-7)11(14(15)16)4-3-10(8)12-2/h3-6,12H,1-2H3
InChIKeyYEGFJQHMWBQOTJ-UHFFFAOYSA-N
XLogP2.49
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.49
H-Bond Donors ≤ 51
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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Related Compounds

3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine
CID 102714307
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine
CID 102714315
3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364
N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
CID 106231633
3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine
CID 102714468

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-8-nitroisoquinolin-5-amine?
The IUPAC name of N,3-dimethyl-8-nitroisoquinolin-5-amine (CID 102714194) is N,3-dimethyl-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N,3-dimethyl-8-nitroisoquinolin-5-amine?
The canonical SMILES for N,3-dimethyl-8-nitroisoquinolin-5-amine is CNc1ccc([N+](=O)[O-])c2cnc(C)cc12.
What is the InChIKey of N,3-dimethyl-8-nitroisoquinolin-5-amine?
The InChIKey is YEGFJQHMWBQOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-5-8-9(6-13-7)11(14(15)16)4-3-10(8)12-2/h3-6,12H,1-2H3.
What are the key properties of N,3-dimethyl-8-nitroisoquinolin-5-amine?
N,3-dimethyl-8-nitroisoquinolin-5-amine has a molecular weight of 217.23 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 102714194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).