N-(5-nitroisoquinolin-3-yl)acetamide

C11H9N3O3 — CID 16749041

IUPACN-(5-nitroisoquinolin-3-yl)acetamide
SMILESCC(=O)Nc1cc2c([N+](=O)[O-])cccc2cn1
InChIInChI=1S/C11H9N3O3/c1-7(15)13-11-5-9-8(6-12-11)3-2-4-10(9)14(16)17/h2-6H,1H3,(H,12,13,15)
InChIKeySMILPCCPWXDDRR-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.10
Rot. Bonds2

About N-(5-nitroisoquinolin-3-yl)acetamide

N-(5-nitroisoquinolin-3-yl)acetamide (PubChem CID 16749041) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is N-(5-nitroisoquinolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-nitroisoquinolin-3-yl)acetamide
PubChem CID16749041
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC NameN-(5-nitroisoquinolin-3-yl)acetamide
SMILESCC(=O)Nc1cc2c([N+](=O)[O-])cccc2cn1
InChIInChI=1S/C11H9N3O3/c1-7(15)13-11-5-9-8(6-12-11)3-2-4-10(9)14(16)17/h2-6H,1H3,(H,12,13,15)
InChIKeySMILPCCPWXDDRR-UHFFFAOYSA-N
XLogP2.10
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.10
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

N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
5-nitroisoquinolin-3-amine
CID 174817453
N-(5-nitronaphthalen-2-yl)acetamide
CID 825939
N-(4-ethoxy-5-nitro-2-pyridinyl)acetamide
CID 23966737
N-[4-(2-nitrophenyl)-2-pyridinyl]acetamide
CID 167981545
N-[2-(2-acetamido-3-nitrobenzoyl)-6-nitrophenyl]acetamide
CID 71373249
N-(4-nitro-1-benzofuran-2-yl)acetamide
CID 4977160
N-(7-nitro-1,3-benzothiazol-2-yl)acetamide
CID 5004315
N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]acetamide
CID 71934897
2-methyl-3-nitro-N-quinolin-3-ylbenzamide
CID 4079471
N-(5-bromo-4-methyl-2-pyridinyl)-2-nitrobenzamide
CID 79733435
N-(2-amino-6-nitrophenyl)acetamide
CID 67947056

Frequently Asked Questions

What is the IUPAC name of N-(5-nitroisoquinolin-3-yl)acetamide?
The IUPAC name of N-(5-nitroisoquinolin-3-yl)acetamide (CID 16749041) is N-(5-nitroisoquinolin-3-yl)acetamide.
What is the SMILES notation for N-(5-nitroisoquinolin-3-yl)acetamide?
The canonical SMILES for N-(5-nitroisoquinolin-3-yl)acetamide is CC(=O)Nc1cc2c([N+](=O)[O-])cccc2cn1.
What is the InChIKey of N-(5-nitroisoquinolin-3-yl)acetamide?
The InChIKey is SMILPCCPWXDDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-7(15)13-11-5-9-8(6-12-11)3-2-4-10(9)14(16)17/h2-6H,1H3,(H,12,13,15).
What are the key properties of N-(5-nitroisoquinolin-3-yl)acetamide?
N-(5-nitroisoquinolin-3-yl)acetamide has a molecular weight of 231.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitroisoquinolin-3-yl)acetamide is sourced from PubChem (CID 16749041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).