6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one

C13H12N2O3 — CID 114819848

IUPAC6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C(N)c2ccc3[nH]c(=O)oc3c2)co1
InChIInChI=1S/C13H12N2O3/c1-7-4-9(6-17-7)12(14)8-2-3-10-11(5-8)18-13(16)15-10/h2-6,12H,14H2,1H3,(H,15,16)
InChIKeyNXOCJBXRHODITJ-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.07
Rot. Bonds2

About 6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 114819848) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID114819848
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C(N)c2ccc3[nH]c(=O)oc3c2)co1
InChIInChI=1S/C13H12N2O3/c1-7-4-9(6-17-7)12(14)8-2-3-10-11(5-8)18-13(16)15-10/h2-6,12H,14H2,1H3,(H,15,16)
InChIKeyNXOCJBXRHODITJ-UHFFFAOYSA-N
XLogP2.07
TPSA85.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
6-[ethylamino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114820019
6-[amino-(2,4,5-trimethylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 65151595
6-[amino-(3-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140007
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 65237791
6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 62918869
6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 82797093
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[amino-(5-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 114820197
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
6-[amino-(2-bromophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322363

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 114819848) is 6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one is Cc1cc(C(N)c2ccc3[nH]c(=O)oc3c2)co1.
What is the InChIKey of 6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is NXOCJBXRHODITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-7-4-9(6-17-7)12(14)8-2-3-10-11(5-8)18-13(16)15-10/h2-6,12H,14H2,1H3,(H,15,16).
What are the key properties of 6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 244.25 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 114819848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).