4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile

C15H11N3O3 — CID 108776497

IUPAC4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile
SMILESCC(=O)c1c(C)oc(Nc2nc3ccccc3o2)c1C#N
InChIInChI=1S/C15H11N3O3/c1-8(19)13-9(2)20-14(10(13)7-16)18-15-17-11-5-3-4-6-12(11)21-15/h3-6H,1-2H3,(H,17,18)
InChIKeyJOVABTIVKOHBHD-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.55
Rot. Bonds3

About 4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile

4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile (PubChem CID 108776497) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile.

Molecular Properties

Compound Name4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile
PubChem CID108776497
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile
SMILESCC(=O)c1c(C)oc(Nc2nc3ccccc3o2)c1C#N
InChIInChI=1S/C15H11N3O3/c1-8(19)13-9(2)20-14(10(13)7-16)18-15-17-11-5-3-4-6-12(11)21-15/h3-6H,1-2H3,(H,17,18)
InChIKeyJOVABTIVKOHBHD-UHFFFAOYSA-N
XLogP3.55
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile?
The IUPAC name of 4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile (CID 108776497) is 4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile.
What is the SMILES notation for 4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile?
The canonical SMILES for 4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile is CC(=O)c1c(C)oc(Nc2nc3ccccc3o2)c1C#N.
What is the InChIKey of 4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile?
The InChIKey is JOVABTIVKOHBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-8(19)13-9(2)20-14(10(13)7-16)18-15-17-11-5-3-4-6-12(11)21-15/h3-6H,1-2H3,(H,17,18).
What are the key properties of 4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile?
4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile has a molecular weight of 281.27 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile is sourced from PubChem (CID 108776497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).