2-(1-adamantylmethyliminomethyl)-4-nitrophenol

C18H22N2O3 — CID 3990801

IUPAC2-(1-adamantylmethyliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H22N2O3/c21-17-2-1-16(20(22)23)6-15(17)10-19-11-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,10,12-14,21H,3-5,7-9,11H2/b19-10+
InChIKeyRUTHJMXVFKPVOT-VXLYETTFSA-N
MW314.38 g/mol
LogP3.94
Rot. Bonds4

About 2-(1-adamantylmethyliminomethyl)-4-nitrophenol

2-(1-adamantylmethyliminomethyl)-4-nitrophenol (PubChem CID 3990801) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-(1-adamantylmethyliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(1-adamantylmethyliminomethyl)-4-nitrophenol
PubChem CID3990801
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-(1-adamantylmethyliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H22N2O3/c21-17-2-1-16(20(22)23)6-15(17)10-19-11-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,10,12-14,21H,3-5,7-9,11H2/b19-10+
InChIKeyRUTHJMXVFKPVOT-VXLYETTFSA-N
XLogP3.94
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.94
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

1-(4-nitrophenyl)-N-[[(1S,8S)-3-tricyclo[4.3.1.13,8]undecanyl]methyl]methanimine
CID 98137043
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol
CID 137148270
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol
CID 5028014
2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate
CID 10405286
4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol
CID 135829043
4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
CID 139138755
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyliminomethyl)-4-nitrophenol?
The IUPAC name of 2-(1-adamantylmethyliminomethyl)-4-nitrophenol (CID 3990801) is 2-(1-adamantylmethyliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(1-adamantylmethyliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-(1-adamantylmethyliminomethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantylmethyliminomethyl)-4-nitrophenol?
The InChIKey is RUTHJMXVFKPVOT-VXLYETTFSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-17-2-1-16(20(22)23)6-15(17)10-19-11-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,10,12-14,21H,3-5,7-9,11H2/b19-10+.
What are the key properties of 2-(1-adamantylmethyliminomethyl)-4-nitrophenol?
2-(1-adamantylmethyliminomethyl)-4-nitrophenol has a molecular weight of 314.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyliminomethyl)-4-nitrophenol is sourced from PubChem (CID 3990801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).