2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate

C10H14N4O6 — CID 139070222

IUPAC2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate
SMILESC[NH2+]CC/N=C/c1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])[O-]
InChIInChI=1S/C10H13N3O3.NO3/c1-11-4-5-12-7-8-6-9(13(15)16)2-3-10(8)14;2-1(3)4/h2-3,6-7,11,14H,4-5H2,1H3;/q;-1/p+1/b12-7+;
InChIKeyDFNQDKPRUIHGCN-RRAJOLSVSA-O
MW286.24 g/mol
LogP-0.33
Rot. Bonds5

About 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate

2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate (PubChem CID 139070222) has the molecular formula C10H14N4O6 and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate.

Molecular Properties

Compound Name2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate
PubChem CID139070222
Molecular FormulaC10H14N4O6
Molecular Weight286.24 g/mol
Exact Mass286.09
IUPAC Name2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate
SMILESC[NH2+]CC/N=C/c1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])[O-]
InChIInChI=1S/C10H13N3O3.NO3/c1-11-4-5-12-7-8-6-9(13(15)16)2-3-10(8)14;2-1(3)4/h2-3,6-7,11,14H,4-5H2,1H3;/q;-1/p+1/b12-7+;
InChIKeyDFNQDKPRUIHGCN-RRAJOLSVSA-O
XLogP-0.33
TPSA158.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate?
The IUPAC name of 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate (CID 139070222) is 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate.
What is the SMILES notation for 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate?
The canonical SMILES for 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate is C[NH2+]CC/N=C/c1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])[O-].
What is the InChIKey of 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate?
The InChIKey is DFNQDKPRUIHGCN-RRAJOLSVSA-O. The full InChI is InChI=1S/C10H13N3O3.NO3/c1-11-4-5-12-7-8-6-9(13(15)16)2-3-10(8)14;2-1(3)4/h2-3,6-7,11,14H,4-5H2,1H3;/q;-1/p+1/b12-7+;.
What are the key properties of 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate?
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate has a molecular weight of 286.24 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyl-methylazanium nitrate is sourced from PubChem (CID 139070222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).