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

C13H14N4O3 — CID 43397796

IUPACN-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H14N4O3/c1-9(18)15-6-7-16-12-2-3-13(17(19)20)11-8-14-5-4-10(11)12/h2-5,8,16H,6-7H2,1H3,(H,15,18)
InChIKeyYNWUMJDQFIHNKE-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.69
Rot. Bonds5

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

N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide (PubChem CID 43397796) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
PubChem CID43397796
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H14N4O3/c1-9(18)15-6-7-16-12-2-3-13(17(19)20)11-8-14-5-4-10(11)12/h2-5,8,16H,6-7H2,1H3,(H,15,18)
InChIKeyYNWUMJDQFIHNKE-UHFFFAOYSA-N
XLogP1.69
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 43386255
1-[4-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60502760
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539
N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
CID 103141877
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394

Frequently Asked Questions

What is the IUPAC name of N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide (CID 43397796) is N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide is CC(=O)NCCNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide?
The InChIKey is YNWUMJDQFIHNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9(18)15-6-7-16-12-2-3-13(17(19)20)11-8-14-5-4-10(11)12/h2-5,8,16H,6-7H2,1H3,(H,15,18).
What are the key properties of N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide?
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide has a molecular weight of 274.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide is sourced from PubChem (CID 43397796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).