2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol

C17H18N2O4 — CID 135688136

IUPAC2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
SMILESCC[C@@H](C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C17H18N2O4/c1-3-11(2)12-7-8-16(20)14(9-12)18-10-13-5-4-6-15(17(13)21)19(22)23/h4-11,20-21H,3H2,1-2H3/b18-10+/t11-/m1/s1
InChIKeyFVDIWTPNMYNBKW-VDCVXVNISA-N
MW314.34 g/mol
LogP4.27
Rot. Bonds5

About 2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol

2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol (PubChem CID 135688136) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
PubChem CID135688136
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
SMILESCC[C@@H](C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C17H18N2O4/c1-3-11(2)12-7-8-16(20)14(9-12)18-10-13-5-4-6-15(17(13)21)19(22)23/h4-11,20-21H,3H2,1-2H3/b18-10+/t11-/m1/s1
InChIKeyFVDIWTPNMYNBKW-VDCVXVNISA-N
XLogP4.27
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 4010929
4-butan-2-yl-2-[[2-[(5-butan-2-yl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 137028699
2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol
CID 137085029
4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol
CID 40517360
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 959772
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
2-nitro-6-(propyliminomethyl)phenol
CID 136693324
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol (CID 135688136) is 2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol is CC[C@@H](C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol?
The InChIKey is FVDIWTPNMYNBKW-VDCVXVNISA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-11(2)12-7-8-16(20)14(9-12)18-10-13-5-4-6-15(17(13)21)19(22)23/h4-11,20-21H,3H2,1-2H3/b18-10+/t11-/m1/s1.
What are the key properties of 2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol?
2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol has a molecular weight of 314.34 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135688136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).