4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate

C17H16ClN2O4- — CID 135682525

IUPAC4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate
SMILESCC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C17H17ClN2O4/c1-17(2,3)11-7-13(18)16(22)14(8-11)19-9-10-6-12(20(23)24)4-5-15(10)21/h4-9,21-22H,1-3H3/p-1/b19-9+
InChIKeyFRTXYXRGIDLZLN-DJKKODMXSA-M
MW347.78 g/mol
LogP4.08
Rot. Bonds3

About 4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate

4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate (PubChem CID 135682525) has the molecular formula C17H16ClN2O4- and a molecular weight of 347.78 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate
PubChem CID135682525
Molecular FormulaC17H16ClN2O4-
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Name4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate
SMILESCC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C17H17ClN2O4/c1-17(2,3)11-7-13(18)16(22)14(8-11)19-9-10-6-12(20(23)24)4-5-15(10)21/h4-9,21-22H,1-3H3/p-1/b19-9+
InChIKeyFRTXYXRGIDLZLN-DJKKODMXSA-M
XLogP4.08
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-tert-butyl-2-chloro-6-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenolate
CID 135682524
2-[(2,5-dichlorophenyl)iminomethyl]-4-nitrophenol
CID 690802
2-[(4-chloro-2-fluorophenyl)iminomethyl]-4-nitrophenol
CID 135595304
bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
CID 135423433
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
CID 136620756
CID 136620756
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid
CID 137085922
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol
CID 139203413
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate?
The IUPAC name of 4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate (CID 135682525) is 4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate.
What is the SMILES notation for 4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate?
The canonical SMILES for 4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate is CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of 4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate?
The InChIKey is FRTXYXRGIDLZLN-DJKKODMXSA-M. The full InChI is InChI=1S/C17H17ClN2O4/c1-17(2,3)11-7-13(18)16(22)14(8-11)19-9-10-6-12(20(23)24)4-5-15(10)21/h4-9,21-22H,1-3H3/p-1/b19-9+.
What are the key properties of 4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate?
4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate has a molecular weight of 347.78 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate is sourced from PubChem (CID 135682525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).