2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol

C17H15F3N4O6 — CID 4216992

IUPAC2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O
InChIInChI=1S/C17H15F3N4O6/c1-30-15-8-12(24(28)29)6-10(16(15)25)9-21-4-5-22-14-3-2-11(23(26)27)7-13(14)17(18,19)20/h2-3,6-9,22,25H,4-5H2,1H3/b21-9+
InChIKeyNKQOHIQCOZZWKW-ZVBGSRNCSA-N
MW428.32 g/mol
LogP3.77
Rot. Bonds8

About 2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol

2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol (PubChem CID 4216992) has the molecular formula C17H15F3N4O6 and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol
PubChem CID4216992
Molecular FormulaC17H15F3N4O6
Molecular Weight428.32 g/mol
Exact Mass428.09
IUPAC Name2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O
InChIInChI=1S/C17H15F3N4O6/c1-30-15-8-12(24(28)29)6-10(16(15)25)9-21-4-5-22-14-3-2-11(23(26)27)7-13(14)17(18,19)20/h2-3,6-9,22,25H,4-5H2,1H3/b21-9+
InChIKeyNKQOHIQCOZZWKW-ZVBGSRNCSA-N
XLogP3.77
TPSA140.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol?
The IUPAC name of 2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol (CID 4216992) is 2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol.
What is the SMILES notation for 2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol?
The canonical SMILES for 2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol is COc1cc([N+](=O)[O-])cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O.
What is the InChIKey of 2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol?
The InChIKey is NKQOHIQCOZZWKW-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H15F3N4O6/c1-30-15-8-12(24(28)29)6-10(16(15)25)9-21-4-5-22-14-3-2-11(23(26)27)7-13(14)17(18,19)20/h2-3,6-9,22,25H,4-5H2,1H3/b21-9+.
What are the key properties of 2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol?
2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol has a molecular weight of 428.32 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol is sourced from PubChem (CID 4216992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).