N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide

C17H13N3O4 — CID 8763192

IUPACN-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cccc3cnccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4/c1-24-16-6-5-11(9-15(16)20(22)23)17(21)19-14-4-2-3-12-10-18-8-7-13(12)14/h2-10H,1H3,(H,19,21)
InChIKeyFIYTVHKIADEPRA-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.40
Rot. Bonds4

About N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide

N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide (PubChem CID 8763192) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide
PubChem CID8763192
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cccc3cnccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4/c1-24-16-6-5-11(9-15(16)20(22)23)17(21)19-14-4-2-3-12-10-18-8-7-13(12)14/h2-10H,1H3,(H,19,21)
InChIKeyFIYTVHKIADEPRA-UHFFFAOYSA-N
XLogP3.40
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
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-isoquinolin-5-yl-3,5-dimethoxybenzamide
CID 8763148
N-(3-chloro-2-fluorophenyl)-4-methoxy-3-nitrobenzamide
CID 51145763
N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide
CID 56944158
N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide
CID 1121272
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide
CID 62677576
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931
3-iodo-4-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 5186267

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide (CID 8763192) is N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2cccc3cnccc23)cc1[N+](=O)[O-].
What is the InChIKey of N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide?
The InChIKey is FIYTVHKIADEPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-24-16-6-5-11(9-15(16)20(22)23)17(21)19-14-4-2-3-12-10-18-8-7-13(12)14/h2-10H,1H3,(H,19,21).
What are the key properties of N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide?
N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide has a molecular weight of 323.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 8763192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).