3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine

C12H13N3O2 — CID 117215596

IUPAC3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine
SMILESNc1cc(CN2CCOc3ccccc32)no1
InChIInChI=1S/C12H13N3O2/c13-12-7-9(14-17-12)8-15-5-6-16-11-4-2-1-3-10(11)15/h1-4,7H,5-6,8,13H2
InChIKeyUYHIIDVSQJPVNC-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.66
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine

3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine (PubChem CID 117215596) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine
PubChem CID117215596
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine
SMILESNc1cc(CN2CCOc3ccccc32)no1
InChIInChI=1S/C12H13N3O2/c13-12-7-9(14-17-12)8-15-5-6-16-11-4-2-1-3-10(11)15/h1-4,7H,5-6,8,13H2
InChIKeyUYHIIDVSQJPVNC-UHFFFAOYSA-N
XLogP1.66
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine (CID 117215596) is 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine is Nc1cc(CN2CCOc3ccccc32)no1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine?
The InChIKey is UYHIIDVSQJPVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-12-7-9(14-17-12)8-15-5-6-16-11-4-2-1-3-10(11)15/h1-4,7H,5-6,8,13H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine?
3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine has a molecular weight of 231.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 117215596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).