6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one

C12H14N2O3 — CID 61270850

IUPAC6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2[nH]c(=O)oc2c1)C1CCOC1
InChIInChI=1S/C12H14N2O3/c13-11(8-3-4-16-6-8)7-1-2-9-10(5-7)17-12(15)14-9/h1-2,5,8,11H,3-4,6,13H2,(H,14,15)
InChIKeyKDVDYFUJFXARDV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.16
Rot. Bonds2

About 6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61270850) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID61270850
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2[nH]c(=O)oc2c1)C1CCOC1
InChIInChI=1S/C12H14N2O3/c13-11(8-3-4-16-6-8)7-1-2-9-10(5-7)17-12(15)14-9/h1-2,5,8,11H,3-4,6,13H2,(H,14,15)
InChIKeyKDVDYFUJFXARDV-UHFFFAOYSA-N
XLogP1.16
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 62905471
6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116941983
6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 63015275
6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 116935441
6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
CID 112745106
7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61273189
6-[amino(2,3-dihydro-1-benzofuran-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322336
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
(3,4-dichlorophenyl)-(oxolan-3-yl)methanamine
CID 61273204
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
6-(oxolane-3-carbonyl)-3H-1,3-benzoxazol-2-one
CID 61273175

Frequently Asked Questions

What is the IUPAC name of 6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 61270850) is 6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one is NC(c1ccc2[nH]c(=O)oc2c1)C1CCOC1.
What is the InChIKey of 6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KDVDYFUJFXARDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-11(8-3-4-16-6-8)7-1-2-9-10(5-7)17-12(15)14-9/h1-2,5,8,11H,3-4,6,13H2,(H,14,15).
What are the key properties of 6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 234.25 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61270850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).