2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol

C19H21N3O5 — CID 136823627

IUPAC2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol
SMILESCC(C)c1cccc(C(C)C)c1/N=C/c1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5/c1-11(2)14-6-5-7-15(12(3)4)19(14)20-10-16-17(22(26)27)8-13(21(24)25)9-18(16)23/h5-12,23H,1-4H3/b20-10+
InChIKeyNHBOYUZIRMQDJN-KEBDBYFISA-N
MW371.39 g/mol
LogP5.21
Rot. Bonds6

About 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol

2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol (PubChem CID 136823627) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol.

Molecular Properties

Compound Name2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol
PubChem CID136823627
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol
SMILESCC(C)c1cccc(C(C)C)c1/N=C/c1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5/c1-11(2)14-6-5-7-15(12(3)4)19(14)20-10-16-17(22(26)27)8-13(21(24)25)9-18(16)23/h5-12,23H,1-4H3/b20-10+
InChIKeyNHBOYUZIRMQDJN-KEBDBYFISA-N
XLogP5.21
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine
CID 15466499
2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine
CID 58722009
N-[2,6-di(propan-2-yl)phenyl]-1-[4-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenyl]methanimine
CID 2755070
3-nitro-2-(2-propan-2-ylphenyl)phenol
CID 150628369
3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol
CID 23851123
2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-6-(2-hydroxyphenyl)phenol
CID 136723302
N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide
CID 158896077
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808
2-hydroxy-6-propan-2-ylbenzaldehyde
CID 45096217
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione
CID 147043268

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol?
The IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol (CID 136823627) is 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol.
What is the SMILES notation for 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol?
The canonical SMILES for 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol is CC(C)c1cccc(C(C)C)c1/N=C/c1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol?
The InChIKey is NHBOYUZIRMQDJN-KEBDBYFISA-N. The full InChI is InChI=1S/C19H21N3O5/c1-11(2)14-6-5-7-15(12(3)4)19(14)20-10-16-17(22(26)27)8-13(21(24)25)9-18(16)23/h5-12,23H,1-4H3/b20-10+.
What are the key properties of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol?
2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol has a molecular weight of 371.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol is sourced from PubChem (CID 136823627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).