2-(naphthalen-1-yliminomethyl)-4-nitrophenol

C17H12N2O3 — CID 690984

IUPAC2-(naphthalen-1-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3ccccc23)c1
InChIInChI=1S/C17H12N2O3/c20-17-9-8-14(19(21)22)10-13(17)11-18-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,20H/b18-11+
InChIKeyQDWCXYVLYFJRSK-WOJGMQOQSA-N
MW292.29 g/mol
LogP4.20
Rot. Bonds3

About 2-(naphthalen-1-yliminomethyl)-4-nitrophenol

2-(naphthalen-1-yliminomethyl)-4-nitrophenol (PubChem CID 690984) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-(naphthalen-1-yliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(naphthalen-1-yliminomethyl)-4-nitrophenol
PubChem CID690984
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name2-(naphthalen-1-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3ccccc23)c1
InChIInChI=1S/C17H12N2O3/c20-17-9-8-14(19(21)22)10-13(17)11-18-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,20H/b18-11+
InChIKeyQDWCXYVLYFJRSK-WOJGMQOQSA-N
XLogP4.20
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(naphthalen-1-yliminomethyl)-4-nitrophenol?
The IUPAC name of 2-(naphthalen-1-yliminomethyl)-4-nitrophenol (CID 690984) is 2-(naphthalen-1-yliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(naphthalen-1-yliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-(naphthalen-1-yliminomethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3ccccc23)c1.
What is the InChIKey of 2-(naphthalen-1-yliminomethyl)-4-nitrophenol?
The InChIKey is QDWCXYVLYFJRSK-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H12N2O3/c20-17-9-8-14(19(21)22)10-13(17)11-18-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,20H/b18-11+.
What are the key properties of 2-(naphthalen-1-yliminomethyl)-4-nitrophenol?
2-(naphthalen-1-yliminomethyl)-4-nitrophenol has a molecular weight of 292.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-yliminomethyl)-4-nitrophenol is sourced from PubChem (CID 690984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).