N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide

C18H14N4O5 — CID 51116845

IUPACN-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1O)C(=O)Nc1cccc2cnccc12
InChIInChI=1S/C18H14N4O5/c23-16-5-4-13(22(26)27)8-12(16)10-20-17(24)18(25)21-15-3-1-2-11-9-19-7-6-14(11)15/h1-9,23H,10H2,(H,20,24)(H,21,25)
InChIKeyKHJVIDYRFXGNEZ-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.10
Rot. Bonds4

About N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide

N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide (PubChem CID 51116845) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide
PubChem CID51116845
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1O)C(=O)Nc1cccc2cnccc12
InChIInChI=1S/C18H14N4O5/c23-16-5-4-13(22(26)27)8-12(16)10-20-17(24)18(25)21-15-3-1-2-11-9-19-7-6-14(11)15/h1-9,23H,10H2,(H,20,24)(H,21,25)
InChIKeyKHJVIDYRFXGNEZ-UHFFFAOYSA-N
XLogP2.10
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide (CID 51116845) is N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide is O=C(NCc1cc([N+](=O)[O-])ccc1O)C(=O)Nc1cccc2cnccc12.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide?
The InChIKey is KHJVIDYRFXGNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5/c23-16-5-4-13(22(26)27)8-12(16)10-20-17(24)18(25)21-15-3-1-2-11-9-19-7-6-14(11)15/h1-9,23H,10H2,(H,20,24)(H,21,25).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide?
N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide has a molecular weight of 366.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide is sourced from PubChem (CID 51116845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).