2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol

C16H16N2O4 — CID 3590766

IUPAC2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
SMILESCCOc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C16H16N2O4/c1-3-22-14-6-4-13(5-7-14)17-10-12-8-11(2)9-15(16(12)19)18(20)21/h4-10,19H,3H2,1-2H3/b17-10+
InChIKeyDTYQDBDAMICSEB-LICLKQGHSA-N
MW300.31 g/mol
LogP3.76
Rot. Bonds5

About 2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol

2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol (PubChem CID 3590766) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
PubChem CID3590766
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
SMILESCCOc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C16H16N2O4/c1-3-22-14-6-4-13(5-7-14)17-10-12-8-11(2)9-15(16(12)19)18(20)21/h4-10,19H,3H2,1-2H3/b17-10+
InChIKeyDTYQDBDAMICSEB-LICLKQGHSA-N
XLogP3.76
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 3682164
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 137059492
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 959772
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126215266

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol?
The IUPAC name of 2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol (CID 3590766) is 2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol.
What is the SMILES notation for 2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol?
The canonical SMILES for 2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol is CCOc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol?
The InChIKey is DTYQDBDAMICSEB-LICLKQGHSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-3-22-14-6-4-13(5-7-14)17-10-12-8-11(2)9-15(16(12)19)18(20)21/h4-10,19H,3H2,1-2H3/b17-10+.
What are the key properties of 2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol?
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol has a molecular weight of 300.31 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol is sourced from PubChem (CID 3590766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).