2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile

C15H10F3N5O3 — CID 162602799

IUPAC2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile
SMILESCc1cc([N+](=O)[O-])cc(C#N)c1/N=N/c1cc(O)c(N)cc1C(F)(F)F
InChIInChI=1S/C15H10F3N5O3/c1-7-2-9(23(25)26)3-8(6-19)14(7)22-21-12-5-13(24)11(20)4-10(12)15(16,17)18/h2-5,24H,20H2,1H3/b22-21+
InChIKeyGDAVXGVYDATHNA-QURGRASLSA-N
MW365.27 g/mol
LogP4.50
Rot. Bonds3

About 2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile

2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile (PubChem CID 162602799) has the molecular formula C15H10F3N5O3 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile
PubChem CID162602799
Molecular FormulaC15H10F3N5O3
Molecular Weight365.27 g/mol
Exact Mass365.07
IUPAC Name2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile
SMILESCc1cc([N+](=O)[O-])cc(C#N)c1/N=N/c1cc(O)c(N)cc1C(F)(F)F
InChIInChI=1S/C15H10F3N5O3/c1-7-2-9(23(25)26)3-8(6-19)14(7)22-21-12-5-13(24)11(20)4-10(12)15(16,17)18/h2-5,24H,20H2,1H3/b22-21+
InChIKeyGDAVXGVYDATHNA-QURGRASLSA-N
XLogP4.50
TPSA137.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile
CID 143045509
2-hydroxy-3-methyl-5-nitrobenzonitrile
CID 21255657
N-[5-amino-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 71385265
2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
CID 171000342
methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate
CID 88556363
2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride
CID 170996328
methyl 3-[[6-amino-5-cyano-4-methyl-3-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate
CID 88556360
2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine
CID 57142746
2-(cyanomethyl)-3-methyl-5-nitrobenzonitrile
CID 171031488
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
CID 20605739
1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile?
The IUPAC name of 2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile (CID 162602799) is 2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile?
The canonical SMILES for 2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile is Cc1cc([N+](=O)[O-])cc(C#N)c1/N=N/c1cc(O)c(N)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile?
The InChIKey is GDAVXGVYDATHNA-QURGRASLSA-N. The full InChI is InChI=1S/C15H10F3N5O3/c1-7-2-9(23(25)26)3-8(6-19)14(7)22-21-12-5-13(24)11(20)4-10(12)15(16,17)18/h2-5,24H,20H2,1H3/b22-21+.
What are the key properties of 2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile?
2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile has a molecular weight of 365.27 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile is sourced from PubChem (CID 162602799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).