5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine

C12H14N4O2 — CID 116799607

IUPAC5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN(C)c1noc(C2CNc3ccccc3O2)n1
InChIInChI=1S/C12H14N4O2/c1-16(2)12-14-11(18-15-12)10-7-13-8-5-3-4-6-9(8)17-10/h3-6,10,13H,7H2,1-2H3
InChIKeyMLLOBCGWDMPIPG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.68
Rot. Bonds2

About 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine

5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine (PubChem CID 116799607) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine
PubChem CID116799607
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN(C)c1noc(C2CNc3ccccc3O2)n1
InChIInChI=1S/C12H14N4O2/c1-16(2)12-14-11(18-15-12)10-7-13-8-5-3-4-6-9(8)17-10/h3-6,10,13H,7H2,1-2H3
InChIKeyMLLOBCGWDMPIPG-UHFFFAOYSA-N
XLogP1.68
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine (CID 116799607) is 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine is CN(C)c1noc(C2CNc3ccccc3O2)n1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The InChIKey is MLLOBCGWDMPIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-16(2)12-14-11(18-15-12)10-7-13-8-5-3-4-6-9(8)17-10/h3-6,10,13H,7H2,1-2H3.
What are the key properties of 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine has a molecular weight of 246.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 116799607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).