azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate

C13H15NO6 — CID 172770687

IUPACazanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
SMILESC=CC(=O)OCCOC(=O)c1ccccc1C(=O)[O-].[NH4+]
InChIInChI=1S/C13H12O6.H3N/c1-2-11(14)18-7-8-19-13(17)10-6-4-3-5-9(10)12(15)16;/h2-6H,1,7-8H2,(H,15,16);1H3
InChIKeyMXGPQNHVXFTGEL-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.31
Rot. Bonds6

About azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate

azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate (PubChem CID 172770687) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate.

Molecular Properties

Compound Nameazanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
PubChem CID172770687
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Nameazanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
SMILESC=CC(=O)OCCOC(=O)c1ccccc1C(=O)[O-].[NH4+]
InChIInChI=1S/C13H12O6.H3N/c1-2-11(14)18-7-8-19-13(17)10-6-4-3-5-9(10)12(15)16;/h2-6H,1,7-8H2,(H,15,16);1H3
InChIKeyMXGPQNHVXFTGEL-UHFFFAOYSA-N
XLogP0.31
TPSA129.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
zinc;phthalate;2-prop-2-enoyloxyethyl 3-prop-2-enoyloxypropanoate
CID 159790873
zinc 2-(2-prop-2-enoyloxyethylperoxy)benzoate
CID 22348574
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(2-hydroxyethoxycarbonyl)benzoate
CID 7034609
2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate
CID 71318035
2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 23517831
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 155301453
2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate
CID 23001978
cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)
CID 101274297
1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate
CID 89020444

Frequently Asked Questions

What is the IUPAC name of azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate?
The IUPAC name of azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate (CID 172770687) is azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate.
What is the SMILES notation for azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate?
The canonical SMILES for azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate is C=CC(=O)OCCOC(=O)c1ccccc1C(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate?
The InChIKey is MXGPQNHVXFTGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6.H3N/c1-2-11(14)18-7-8-19-13(17)10-6-4-3-5-9(10)12(15)16;/h2-6H,1,7-8H2,(H,15,16);1H3.
What are the key properties of azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate?
azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate has a molecular weight of 281.26 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate is sourced from PubChem (CID 172770687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).