2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol

C16H16N2O4 — CID 135609186

IUPAC2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol
SMILESCCCOc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C16H16N2O4/c1-2-9-22-15-8-3-12(16(19)10-15)11-17-13-4-6-14(7-5-13)18(20)21/h3-8,10-11,19H,2,9H2,1H3/b17-11+
InChIKeyMXDFNRJASTWTRH-GZTJUZNOSA-N
MW300.31 g/mol
LogP3.84
Rot. Bonds6

About 2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol

2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol (PubChem CID 135609186) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol.

Molecular Properties

Compound Name2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol
PubChem CID135609186
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol
SMILESCCCOc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C16H16N2O4/c1-2-9-22-15-8-3-12(16(19)10-15)11-17-13-4-6-14(7-5-13)18(20)21/h3-8,10-11,19H,2,9H2,1H3/b17-11+
InChIKeyMXDFNRJASTWTRH-GZTJUZNOSA-N
XLogP3.84
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.84
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

5-butoxy-2-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 136722310
2-[(4-ethylphenyl)iminomethyl]-5-propoxyphenol
CID 135699896
5-propoxy-2-[(4-propylphenyl)iminomethyl]phenol
CID 137158267
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
5-butoxy-2-[(4-iodophenyl)iminomethyl]phenol
CID 136903559
2-[(3-fluoro-4-methylphenyl)iminomethyl]-5-propoxyphenol
CID 135720913
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
5-butoxy-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 136740116

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol?
The IUPAC name of 2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol (CID 135609186) is 2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol.
What is the SMILES notation for 2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol?
The canonical SMILES for 2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol is CCCOc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)c(O)c1.
What is the InChIKey of 2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol?
The InChIKey is MXDFNRJASTWTRH-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-9-22-15-8-3-12(16(19)10-15)11-17-13-4-6-14(7-5-13)18(20)21/h3-8,10-11,19H,2,9H2,1H3/b17-11+.
What are the key properties of 2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol?
2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol has a molecular weight of 300.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol is sourced from PubChem (CID 135609186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).