methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate

C8H8N2O4 — CID 6516814

IUPACmethyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
SMILESCO/C(=N/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O4/c1-14-8(9-11)6-3-2-4-7(5-6)10(12)13/h2-5,11H,1H3/b9-8+
InChIKeyXFAUFGPUALGSHY-CMDGGOBGSA-N
MW196.16 g/mol
LogP1.38
Rot. Bonds2

About methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate

methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate (PubChem CID 6516814) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate.

Molecular Properties

Compound Namemethyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
PubChem CID6516814
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Namemethyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
SMILESCO/C(=N/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O4/c1-14-8(9-11)6-3-2-4-7(5-6)10(12)13/h2-5,11H,1H3/b9-8+
InChIKeyXFAUFGPUALGSHY-CMDGGOBGSA-N
XLogP1.38
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(E)-N-methoxy-1-(3-nitrophenyl)prop-2-en-1-imine
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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate?
The IUPAC name of methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate (CID 6516814) is methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate.
What is the SMILES notation for methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate?
The canonical SMILES for methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate is CO/C(=N/O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate?
The InChIKey is XFAUFGPUALGSHY-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-14-8(9-11)6-3-2-4-7(5-6)10(12)13/h2-5,11H,1H3/b9-8+.
What are the key properties of methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate?
methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate has a molecular weight of 196.16 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate is sourced from PubChem (CID 6516814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).