N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide

C8H7F3N2O5 — CID 58977192

IUPACN-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide
SMILESCOc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[NH+]([O-])O
InChIInChI=1S/C8H7F3N2O5/c1-18-7-5(12(14)15)2-4(8(9,10)11)3-6(7)13(16)17/h2-3,12,14H,1H3
InChIKeyCCTCNSVNLKQNLH-UHFFFAOYSA-N
MW268.15 g/mol
LogP1.03
Rot. Bonds3

About N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide

N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide (PubChem CID 58977192) has the molecular formula C8H7F3N2O5 and a molecular weight of 268.15 g/mol. Its IUPAC name is N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide
PubChem CID58977192
Molecular FormulaC8H7F3N2O5
Molecular Weight268.15 g/mol
Exact Mass268.03
IUPAC NameN-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide
SMILESCOc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[NH+]([O-])O
InChIInChI=1S/C8H7F3N2O5/c1-18-7-5(12(14)15)2-4(8(9,10)11)3-6(7)13(16)17/h2-3,12,14H,1H3
InChIKeyCCTCNSVNLKQNLH-UHFFFAOYSA-N
XLogP1.03
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide?
The IUPAC name of N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide (CID 58977192) is N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide.
What is the SMILES notation for N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide?
The canonical SMILES for N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide is COc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[NH+]([O-])O.
What is the InChIKey of N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide?
The InChIKey is CCTCNSVNLKQNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O5/c1-18-7-5(12(14)15)2-4(8(9,10)11)3-6(7)13(16)17/h2-3,12,14H,1H3.
What are the key properties of N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide?
N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide has a molecular weight of 268.15 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-methoxy-3-nitro-5-(trifluoromethyl)benzeneamine oxide is sourced from PubChem (CID 58977192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).