4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol

C16H16N2O3 — CID 135596350

IUPAC4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
SMILESC[C@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIInChI=1S/C16H16N2O3/c1-12(13-5-3-2-4-6-13)10-17-11-14-9-15(18(20)21)7-8-16(14)19/h2-9,11-12,19H,10H2,1H3/b17-11+/t12-/m1/s1
InChIKeyCUMCITJWYUVEII-PBSOMRJOSA-N
MW284.32 g/mol
LogP3.52
Rot. Bonds5

About 4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol

4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol (PubChem CID 135596350) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
PubChem CID135596350
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
SMILESC[C@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIInChI=1S/C16H16N2O3/c1-12(13-5-3-2-4-6-13)10-17-11-14-9-15(18(20)21)7-8-16(14)19/h2-9,11-12,19H,10H2,1H3/b17-11+/t12-/m1/s1
InChIKeyCUMCITJWYUVEII-PBSOMRJOSA-N
XLogP3.52
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.52
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

2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135683234
2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol
CID 135758121
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
CID 139138755
2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol
CID 135758161
2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
CID 7610967

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol?
The IUPAC name of 4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol (CID 135596350) is 4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol.
What is the SMILES notation for 4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol?
The canonical SMILES for 4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol is C[C@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1.
What is the InChIKey of 4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol?
The InChIKey is CUMCITJWYUVEII-PBSOMRJOSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-12(13-5-3-2-4-6-13)10-17-11-14-9-15(18(20)21)7-8-16(14)19/h2-9,11-12,19H,10H2,1H3/b17-11+/t12-/m1/s1.
What are the key properties of 4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol?
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol has a molecular weight of 284.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol is sourced from PubChem (CID 135596350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).