4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol

C18H18N2O5 — CID 825693

IUPAC4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
SMILESCC(C)(C)c1ccc(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C18H18N2O5/c1-18(2,3)12-4-5-15(21)13(7-12)19-9-11-6-16-17(25-10-24-16)8-14(11)20(22)23/h4-9,21H,10H2,1-3H3/b19-9+
InChIKeyLGYVNPCOVSZACQ-DJKKODMXSA-N
MW342.35 g/mol
LogP4.08
Rot. Bonds3

About 4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol

4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol (PubChem CID 825693) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
PubChem CID825693
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
SMILESCC(C)(C)c1ccc(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C18H18N2O5/c1-18(2,3)12-4-5-15(21)13(7-12)19-9-11-6-16-17(25-10-24-16)8-14(11)20(22)23/h4-9,21H,10H2,1-3H3/b19-9+
InChIKeyLGYVNPCOVSZACQ-DJKKODMXSA-N
XLogP4.08
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 1079446
N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 684291
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol
CID 6446431
4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol
CID 136913238
N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide
CID 1085164
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol?
The IUPAC name of 4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol (CID 825693) is 4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol.
What is the SMILES notation for 4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol?
The canonical SMILES for 4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol is CC(C)(C)c1ccc(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1.
What is the InChIKey of 4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol?
The InChIKey is LGYVNPCOVSZACQ-DJKKODMXSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-18(2,3)12-4-5-15(21)13(7-12)19-9-11-6-16-17(25-10-24-16)8-14(11)20(22)23/h4-9,21H,10H2,1-3H3/b19-9+.
What are the key properties of 4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol?
4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol has a molecular weight of 342.35 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol is sourced from PubChem (CID 825693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).