2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol

C17H18N2O3 — CID 137043484

IUPAC2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
SMILESCC[C@@H](C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C17H18N2O3/c1-3-12(2)13-4-6-15(7-5-13)18-11-14-10-16(19(21)22)8-9-17(14)20/h4-12,20H,3H2,1-2H3/b18-11+/t12-/m1/s1
InChIKeyVRTJMJDCCZXOIN-MBNTZHJCSA-N
MW298.34 g/mol
LogP4.56
Rot. Bonds5

About 2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol

2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol (PubChem CID 137043484) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
PubChem CID137043484
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
SMILESCC[C@@H](C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C17H18N2O3/c1-3-12(2)13-4-6-15(7-5-13)18-11-14-10-16(19(21)22)8-9-17(14)20/h4-12,20H,3H2,1-2H3/b18-11+/t12-/m1/s1
InChIKeyVRTJMJDCCZXOIN-MBNTZHJCSA-N
XLogP4.56
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350
4-butan-2-yl-2-[[2-[(5-butan-2-yl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 137028699
2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 135688136
2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135596128
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol
CID 3094369
2-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-4-nitrophenol
CID 961055
2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
CID 135855366
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol (CID 137043484) is 2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol is CC[C@@H](C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of 2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol?
The InChIKey is VRTJMJDCCZXOIN-MBNTZHJCSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-3-12(2)13-4-6-15(7-5-13)18-11-14-10-16(19(21)22)8-9-17(14)20/h4-12,20H,3H2,1-2H3/b18-11+/t12-/m1/s1.
What are the key properties of 2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol?
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol has a molecular weight of 298.34 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 137043484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).