dioxolan-4-amine;methyl benzoate

C11H15NO4 — CID 87476629

IUPACdioxolan-4-amine;methyl benzoate
SMILESCOC(=O)c1ccccc1.NC1COOC1
InChIInChI=1S/C8H8O2.C3H7NO2/c1-10-8(9)7-5-3-2-4-6-7;4-3-1-5-6-2-3/h2-6H,1H3;3H,1-2,4H2
InChIKeyNJWPPLRIBGDOJC-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.75
Rot. Bonds1

About dioxolan-4-amine;methyl benzoate

dioxolan-4-amine;methyl benzoate (PubChem CID 87476629) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is dioxolan-4-amine;methyl benzoate.

Molecular Properties

Compound Namedioxolan-4-amine;methyl benzoate
PubChem CID87476629
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namedioxolan-4-amine;methyl benzoate
SMILESCOC(=O)c1ccccc1.NC1COOC1
InChIInChI=1S/C8H8O2.C3H7NO2/c1-10-8(9)7-5-3-2-4-6-7;4-3-1-5-6-2-3/h2-6H,1H3;3H,1-2,4H2
InChIKeyNJWPPLRIBGDOJC-UHFFFAOYSA-N
XLogP0.75
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 157228504
CID 157228504
methyl benzoate;hydrate
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methyl benzoate;pentane
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CID 102526827
methyl benzoate;2-methylpropan-1-ol
CID 69407319
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CID 91180329
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Frequently Asked Questions

What is the IUPAC name of dioxolan-4-amine;methyl benzoate?
The IUPAC name of dioxolan-4-amine;methyl benzoate (CID 87476629) is dioxolan-4-amine;methyl benzoate.
What is the SMILES notation for dioxolan-4-amine;methyl benzoate?
The canonical SMILES for dioxolan-4-amine;methyl benzoate is COC(=O)c1ccccc1.NC1COOC1.
What is the InChIKey of dioxolan-4-amine;methyl benzoate?
The InChIKey is NJWPPLRIBGDOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C3H7NO2/c1-10-8(9)7-5-3-2-4-6-7;4-3-1-5-6-2-3/h2-6H,1H3;3H,1-2,4H2.
What are the key properties of dioxolan-4-amine;methyl benzoate?
dioxolan-4-amine;methyl benzoate has a molecular weight of 225.24 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioxolan-4-amine;methyl benzoate is sourced from PubChem (CID 87476629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).