[2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium

C11H15N5O8 — CID 135433955

IUPAC[2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium
SMILESCOc1cc(C(C(N)=O)([N+]([O-])=NO)[N+]([O-])=NO)cc(OC)c1OC
InChIInChI=1S/C11H15N5O8/c1-22-7-4-6(5-8(23-2)9(7)24-3)11(10(12)17,15(20)13-18)16(21)14-19/h4-5,18-19H,1-3H3,(H2,12,17)
InChIKeyBNMAMSOMUZFPOM-UHFFFAOYSA-N
MW345.27 g/mol
LogP0.05
Rot. Bonds7

About [2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium

[2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium (PubChem CID 135433955) has the molecular formula C11H15N5O8 and a molecular weight of 345.27 g/mol. Its IUPAC name is [2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name[2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium
PubChem CID135433955
Molecular FormulaC11H15N5O8
Molecular Weight345.27 g/mol
Exact Mass345.09
IUPAC Name[2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium
SMILESCOc1cc(C(C(N)=O)([N+]([O-])=NO)[N+]([O-])=NO)cc(OC)c1OC
InChIInChI=1S/C11H15N5O8/c1-22-7-4-6(5-8(23-2)9(7)24-3)11(10(12)17,15(20)13-18)16(21)14-19/h4-5,18-19H,1-3H3,(H2,12,17)
InChIKeyBNMAMSOMUZFPOM-UHFFFAOYSA-N
XLogP0.05
TPSA188.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium?
The IUPAC name of [2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium (CID 135433955) is [2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium.
What is the SMILES notation for [2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium?
The canonical SMILES for [2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium is COc1cc(C(C(N)=O)([N+]([O-])=NO)[N+]([O-])=NO)cc(OC)c1OC.
What is the InChIKey of [2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium?
The InChIKey is BNMAMSOMUZFPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O8/c1-22-7-4-6(5-8(23-2)9(7)24-3)11(10(12)17,15(20)13-18)16(21)14-19/h4-5,18-19H,1-3H3,(H2,12,17).
What are the key properties of [2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium?
[2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium has a molecular weight of 345.27 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[hydroxyimino(oxido)azaniumyl]-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-hydroxyimino-oxidoazanium is sourced from PubChem (CID 135433955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).