3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol

C12H16BrNO4 — CID 168596141

IUPAC3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(Br)cc(C2OCCO2)c1
InChIInChI=1S/C12H16BrNO4/c13-9-3-8(12-17-1-2-18-12)4-10(5-9)14-6-11(16)7-15/h3-5,11-12,14-16H,1-2,6-7H2
InChIKeyDLGANPSVDUUBJG-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.26
Rot. Bonds5

About 3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol

3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol (PubChem CID 168596141) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol
PubChem CID168596141
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(Br)cc(C2OCCO2)c1
InChIInChI=1S/C12H16BrNO4/c13-9-3-8(12-17-1-2-18-12)4-10(5-9)14-6-11(16)7-15/h3-5,11-12,14-16H,1-2,6-7H2
InChIKeyDLGANPSVDUUBJG-UHFFFAOYSA-N
XLogP1.26
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol (CID 168596141) is 3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol is OCC(O)CNc1cc(Br)cc(C2OCCO2)c1.
What is the InChIKey of 3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol?
The InChIKey is DLGANPSVDUUBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c13-9-3-8(12-17-1-2-18-12)4-10(5-9)14-6-11(16)7-15/h3-5,11-12,14-16H,1-2,6-7H2.
What are the key properties of 3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol?
3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol has a molecular weight of 318.17 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168596141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).