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

C15H18N4O3 — CID 51210539

IUPACN-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
SMILESCC(C)(C)NC(=O)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H18N4O3/c1-15(2,3)18-14(20)9-17-12-4-5-13(19(21)22)11-8-16-7-6-10(11)12/h4-8,17H,9H2,1-3H3,(H,18,20)
InChIKeyJFMYKAZKVLZFDJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.47
Rot. Bonds4

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

N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide (PubChem CID 51210539) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
PubChem CID51210539
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
SMILESCC(C)(C)NC(=O)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H18N4O3/c1-15(2,3)18-14(20)9-17-12-4-5-13(19(21)22)11-8-16-7-6-10(11)12/h4-8,17H,9H2,1-3H3,(H,18,20)
InChIKeyJFMYKAZKVLZFDJ-UHFFFAOYSA-N
XLogP2.47
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.47
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-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 43386255
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-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
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
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
1-[4-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60502760
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide?
The IUPAC name of N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide (CID 51210539) is N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide is CC(C)(C)NC(=O)CNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide?
The InChIKey is JFMYKAZKVLZFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-15(2,3)18-14(20)9-17-12-4-5-13(19(21)22)11-8-16-7-6-10(11)12/h4-8,17H,9H2,1-3H3,(H,18,20).
What are the key properties of N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide?
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide has a molecular weight of 302.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide is sourced from PubChem (CID 51210539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).