6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one

C14H15N3O3 — CID 82371323

IUPAC6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3cc(CN)on3)cc2N(C)C1=O
InChIInChI=1S/C14H15N3O3/c1-8-14(18)17(2)12-5-9(3-4-13(12)19-8)11-6-10(7-15)20-16-11/h3-6,8H,7,15H2,1-2H3
InChIKeyBQLJZRVEIUKDCD-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.54
Rot. Bonds2

About 6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one

6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one (PubChem CID 82371323) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one
PubChem CID82371323
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3cc(CN)on3)cc2N(C)C1=O
InChIInChI=1S/C14H15N3O3/c1-8-14(18)17(2)12-5-9(3-4-13(12)19-8)11-6-10(7-15)20-16-11/h3-6,8H,7,15H2,1-2H3
InChIKeyBQLJZRVEIUKDCD-UHFFFAOYSA-N
XLogP1.54
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one (CID 82371323) is 6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one is CC1Oc2ccc(-c3cc(CN)on3)cc2N(C)C1=O.
What is the InChIKey of 6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is BQLJZRVEIUKDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-8-14(18)17(2)12-5-9(3-4-13(12)19-8)11-6-10(7-15)20-16-11/h3-6,8H,7,15H2,1-2H3.
What are the key properties of 6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one?
6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 273.29 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82371323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).