oxan-4-yl 2,4-diaminobenzoate

C12H16N2O3 — CID 61308285

IUPACoxan-4-yl 2,4-diaminobenzoate
SMILESNc1ccc(C(=O)OC2CCOCC2)c(N)c1
InChIInChI=1S/C12H16N2O3/c13-8-1-2-10(11(14)7-8)12(15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6,13-14H2
InChIKeyRREKHPDFVYQBRE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.19
Rot. Bonds2

About oxan-4-yl 2,4-diaminobenzoate

oxan-4-yl 2,4-diaminobenzoate (PubChem CID 61308285) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is oxan-4-yl 2,4-diaminobenzoate.

Molecular Properties

Compound Nameoxan-4-yl 2,4-diaminobenzoate
PubChem CID61308285
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameoxan-4-yl 2,4-diaminobenzoate
SMILESNc1ccc(C(=O)OC2CCOCC2)c(N)c1
InChIInChI=1S/C12H16N2O3/c13-8-1-2-10(11(14)7-8)12(15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6,13-14H2
InChIKeyRREKHPDFVYQBRE-UHFFFAOYSA-N
XLogP1.19
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2,4-diaminobenzoate?
The IUPAC name of oxan-4-yl 2,4-diaminobenzoate (CID 61308285) is oxan-4-yl 2,4-diaminobenzoate.
What is the SMILES notation for oxan-4-yl 2,4-diaminobenzoate?
The canonical SMILES for oxan-4-yl 2,4-diaminobenzoate is Nc1ccc(C(=O)OC2CCOCC2)c(N)c1.
What is the InChIKey of oxan-4-yl 2,4-diaminobenzoate?
The InChIKey is RREKHPDFVYQBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-8-1-2-10(11(14)7-8)12(15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6,13-14H2.
What are the key properties of oxan-4-yl 2,4-diaminobenzoate?
oxan-4-yl 2,4-diaminobenzoate has a molecular weight of 236.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2,4-diaminobenzoate is sourced from PubChem (CID 61308285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).