N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide

C12H12N4O3 — CID 43386255

IUPACN-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
SMILESCNC(=O)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C12H12N4O3/c1-13-12(17)7-15-10-2-3-11(16(18)19)9-6-14-5-4-8(9)10/h2-6,15H,7H2,1H3,(H,13,17)
InChIKeyLWMOYQKURRBSJF-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.30
Rot. Bonds4

About N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide

N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide (PubChem CID 43386255) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
PubChem CID43386255
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
SMILESCNC(=O)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C12H12N4O3/c1-13-12(17)7-15-10-2-3-11(16(18)19)9-6-14-5-4-8(9)10/h2-6,15H,7H2,1H3,(H,13,17)
InChIKeyLWMOYQKURRBSJF-UHFFFAOYSA-N
XLogP1.30
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
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-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N-(furan-2-ylmethyl)-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51245856
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide?
The IUPAC name of N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide (CID 43386255) is N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide.
What is the SMILES notation for N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide?
The canonical SMILES for N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide is CNC(=O)CNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide?
The InChIKey is LWMOYQKURRBSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-13-12(17)7-15-10-2-3-11(16(18)19)9-6-14-5-4-8(9)10/h2-6,15H,7H2,1H3,(H,13,17).
What are the key properties of N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide?
N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide has a molecular weight of 260.25 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide is sourced from PubChem (CID 43386255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).