[(2-benzoyloxyethylamino)azaniumyl]azanide

C9H13N3O2 — CID 176837320

IUPAC[(2-benzoyloxyethylamino)azaniumyl]azanide
SMILES[NH-][NH2+]NCCOC(=O)c1ccccc1
InChIInChI=1S/C9H13N3O2/c10-12-11-6-7-14-9(13)8-4-2-1-3-5-8/h1-5,10-11H,6-7,12H2
InChIKeyPUEWKBDMBHQYLH-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.12
Rot. Bonds5

About [(2-benzoyloxyethylamino)azaniumyl]azanide

[(2-benzoyloxyethylamino)azaniumyl]azanide (PubChem CID 176837320) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is [(2-benzoyloxyethylamino)azaniumyl]azanide.

Molecular Properties

Compound Name[(2-benzoyloxyethylamino)azaniumyl]azanide
PubChem CID176837320
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name[(2-benzoyloxyethylamino)azaniumyl]azanide
SMILES[NH-][NH2+]NCCOC(=O)c1ccccc1
InChIInChI=1S/C9H13N3O2/c10-12-11-6-7-14-9(13)8-4-2-1-3-5-8/h1-5,10-11H,6-7,12H2
InChIKeyPUEWKBDMBHQYLH-UHFFFAOYSA-N
XLogP-0.12
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)ethyl benzoate
CID 158644589
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
3-(benzylamino)propyl benzoate
CID 67562495
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
3-benzoyloxypropanoic acid
CID 21263483
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
azane;2-methoxyethyl benzoate
CID 174560204
2-benzamidoethyl pyridine-4-carboxylate
CID 2174536
11-(methylamino)undecyl benzoate
CID 177292547
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063

Frequently Asked Questions

What is the IUPAC name of [(2-benzoyloxyethylamino)azaniumyl]azanide?
The IUPAC name of [(2-benzoyloxyethylamino)azaniumyl]azanide (CID 176837320) is [(2-benzoyloxyethylamino)azaniumyl]azanide.
What is the SMILES notation for [(2-benzoyloxyethylamino)azaniumyl]azanide?
The canonical SMILES for [(2-benzoyloxyethylamino)azaniumyl]azanide is [NH-][NH2+]NCCOC(=O)c1ccccc1.
What is the InChIKey of [(2-benzoyloxyethylamino)azaniumyl]azanide?
The InChIKey is PUEWKBDMBHQYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-12-11-6-7-14-9(13)8-4-2-1-3-5-8/h1-5,10-11H,6-7,12H2.
What are the key properties of [(2-benzoyloxyethylamino)azaniumyl]azanide?
[(2-benzoyloxyethylamino)azaniumyl]azanide has a molecular weight of 195.22 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-benzoyloxyethylamino)azaniumyl]azanide is sourced from PubChem (CID 176837320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).