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

C17H18N2O5 — CID 137059492

IUPAC2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
SMILESCCOc1ccc(/N=C/c2cc(OCC)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O5/c1-3-23-14-7-5-13(6-8-14)18-11-12-9-15(19(21)22)17(20)16(10-12)24-4-2/h5-11,20H,3-4H2,1-2H3/b18-11+
InChIKeyYOIQAHRXWOBKIY-WOJGMQOQSA-N
MW330.34 g/mol
LogP3.85
Rot. Bonds7

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

2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol (PubChem CID 137059492) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
PubChem CID137059492
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
SMILESCCOc1ccc(/N=C/c2cc(OCC)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O5/c1-3-23-14-7-5-13(6-8-14)18-11-12-9-15(19(21)22)17(20)16(10-12)24-4-2/h5-11,20H,3-4H2,1-2H3/b18-11+
InChIKeyYOIQAHRXWOBKIY-WOJGMQOQSA-N
XLogP3.85
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-6-nitro-4-(phenyliminomethyl)phenol
CID 137059464
2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
CID 136911315
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
2-ethoxy-6-nitro-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 135891680
2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114
N-[4-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]phenyl]acetamide
CID 50887207
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid
CID 136786717
(NZ)-N-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-4-methylbenzenesulfonamide
CID 136873760
N-(4-chloro-3-nitrophenyl)-1-(4-ethoxyphenyl)methanimine
CID 767231

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol?
The IUPAC name of 2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol (CID 137059492) is 2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol?
The canonical SMILES for 2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol is CCOc1ccc(/N=C/c2cc(OCC)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol?
The InChIKey is YOIQAHRXWOBKIY-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-3-23-14-7-5-13(6-8-14)18-11-12-9-15(19(21)22)17(20)16(10-12)24-4-2/h5-11,20H,3-4H2,1-2H3/b18-11+.
What are the key properties of 2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol?
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol has a molecular weight of 330.34 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol is sourced from PubChem (CID 137059492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).