2-(anthracen-9-ylmethylideneamino)-4-nitrophenol

C21H14N2O3 — CID 932237

IUPAC2-(anthracen-9-ylmethylideneamino)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/N=C/c2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C21H14N2O3/c24-21-10-9-16(23(25)26)12-20(21)22-13-19-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)19/h1-13,24H/b22-13+
InChIKeyATYAQRVVRASTCY-LPYMAVHISA-N
MW342.35 g/mol
LogP5.36
Rot. Bonds3

About 2-(anthracen-9-ylmethylideneamino)-4-nitrophenol

2-(anthracen-9-ylmethylideneamino)-4-nitrophenol (PubChem CID 932237) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-(anthracen-9-ylmethylideneamino)-4-nitrophenol.

Molecular Properties

Compound Name2-(anthracen-9-ylmethylideneamino)-4-nitrophenol
PubChem CID932237
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name2-(anthracen-9-ylmethylideneamino)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/N=C/c2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C21H14N2O3/c24-21-10-9-16(23(25)26)12-20(21)22-13-19-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)19/h1-13,24H/b22-13+
InChIKeyATYAQRVVRASTCY-LPYMAVHISA-N
XLogP5.36
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-anthracen-9-yl-N-(2-methyl-5-nitrophenyl)methanimine
CID 932242
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
2-[(2-hydroxy-5-nitrophenyl)iminomethyl]-3,5-dimethoxyphenol
CID 135963051
N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-nitrophenyl)acetamide
CID 5338217
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808
3-nitroanthracen-9-ol
CID 22457424
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
2-[(2-amino-5-nitrophenyl)iminomethyl]phenol
CID 136877308
dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol
CID 59235478
3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
CID 5218953
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500

Frequently Asked Questions

What is the IUPAC name of 2-(anthracen-9-ylmethylideneamino)-4-nitrophenol?
The IUPAC name of 2-(anthracen-9-ylmethylideneamino)-4-nitrophenol (CID 932237) is 2-(anthracen-9-ylmethylideneamino)-4-nitrophenol.
What is the SMILES notation for 2-(anthracen-9-ylmethylideneamino)-4-nitrophenol?
The canonical SMILES for 2-(anthracen-9-ylmethylideneamino)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/N=C/c2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of 2-(anthracen-9-ylmethylideneamino)-4-nitrophenol?
The InChIKey is ATYAQRVVRASTCY-LPYMAVHISA-N. The full InChI is InChI=1S/C21H14N2O3/c24-21-10-9-16(23(25)26)12-20(21)22-13-19-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)19/h1-13,24H/b22-13+.
What are the key properties of 2-(anthracen-9-ylmethylideneamino)-4-nitrophenol?
2-(anthracen-9-ylmethylideneamino)-4-nitrophenol has a molecular weight of 342.35 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracen-9-ylmethylideneamino)-4-nitrophenol is sourced from PubChem (CID 932237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).