4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile

C15H10ClN3O3 — CID 108776510

IUPAC4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile
SMILESCC(=O)c1c(C)oc(Nc2nc3cc(Cl)ccc3o2)c1C#N
InChIInChI=1S/C15H10ClN3O3/c1-7(20)13-8(2)21-14(10(13)6-17)19-15-18-11-5-9(16)3-4-12(11)22-15/h3-5H,1-2H3,(H,18,19)
InChIKeyJSLAABSXASPWSM-UHFFFAOYSA-N
MW315.72 g/mol
LogP4.20
Rot. Bonds3

About 4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile

4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile (PubChem CID 108776510) has the molecular formula C15H10ClN3O3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile
PubChem CID108776510
Molecular FormulaC15H10ClN3O3
Molecular Weight315.72 g/mol
Exact Mass315.04
IUPAC Name4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile
SMILESCC(=O)c1c(C)oc(Nc2nc3cc(Cl)ccc3o2)c1C#N
InChIInChI=1S/C15H10ClN3O3/c1-7(20)13-8(2)21-14(10(13)6-17)19-15-18-11-5-9(16)3-4-12(11)22-15/h3-5H,1-2H3,(H,18,19)
InChIKeyJSLAABSXASPWSM-UHFFFAOYSA-N
XLogP4.20
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile?
The IUPAC name of 4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile (CID 108776510) is 4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile.
What is the SMILES notation for 4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile?
The canonical SMILES for 4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile is CC(=O)c1c(C)oc(Nc2nc3cc(Cl)ccc3o2)c1C#N.
What is the InChIKey of 4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile?
The InChIKey is JSLAABSXASPWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c1-7(20)13-8(2)21-14(10(13)6-17)19-15-18-11-5-9(16)3-4-12(11)22-15/h3-5H,1-2H3,(H,18,19).
What are the key properties of 4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile?
4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile has a molecular weight of 315.72 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile is sourced from PubChem (CID 108776510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).