5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one

C12H14N2O3 — CID 82835738

IUPAC5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NCC3CCCO3)ccc2o1
InChIInChI=1S/C12H14N2O3/c15-12-14-10-6-8(3-4-11(10)17-12)13-7-9-2-1-5-16-9/h3-4,6,9,13H,1-2,5,7H2,(H,14,15)
InChIKeyDJCQNBFSDCLSAB-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.71
Rot. Bonds3

About 5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one

5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 82835738) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one
PubChem CID82835738
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NCC3CCCO3)ccc2o1
InChIInChI=1S/C12H14N2O3/c15-12-14-10-6-8(3-4-11(10)17-12)13-7-9-2-1-5-16-9/h3-4,6,9,13H,1-2,5,7H2,(H,14,15)
InChIKeyDJCQNBFSDCLSAB-UHFFFAOYSA-N
XLogP1.71
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(morpholin-2-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 115237502
1-(oxan-2-yl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)methanesulfonamide
CID 154838414
5-(piperidin-4-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 79707132
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645
2-(oxan-2-yl)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 110608202
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
2-cyclopropyl-N-(oxolan-2-ylmethyl)-1,3-benzoxazol-5-amine
CID 82834532
5-[(4-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741452
4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 110344679
4-(oxolan-2-ylmethylamino)benzamide
CID 43179718
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
2-amino-4-(oxolan-2-ylmethylamino)benzoic acid
CID 104500178

Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one (CID 82835738) is 5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(NCC3CCCO3)ccc2o1.
What is the InChIKey of 5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is DJCQNBFSDCLSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-12-14-10-6-8(3-4-11(10)17-12)13-7-9-2-1-5-16-9/h3-4,6,9,13H,1-2,5,7H2,(H,14,15).
What are the key properties of 5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one?
5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 234.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-2-ylmethylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 82835738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).