4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide

C14H12FN3O2 — CID 68586262

IUPAC4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
SMILESC=Cc1c(C)c(C#N)c2nc(C(=O)N(C)C)oc2c1F
InChIInChI=1S/C14H12FN3O2/c1-5-8-7(2)9(6-16)11-12(10(8)15)20-13(17-11)14(19)18(3)4/h5H,1H2,2-4H3
InChIKeySXCLTAOCXMEZFX-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.49
Rot. Bonds2

About 4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide

4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide (PubChem CID 68586262) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
PubChem CID68586262
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
SMILESC=Cc1c(C)c(C#N)c2nc(C(=O)N(C)C)oc2c1F
InChIInChI=1S/C14H12FN3O2/c1-5-8-7(2)9(6-16)11-12(10(8)15)20-13(17-11)14(19)18(3)4/h5H,1H2,2-4H3
InChIKeySXCLTAOCXMEZFX-UHFFFAOYSA-N
XLogP2.49
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The IUPAC name of 4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide (CID 68586262) is 4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for 4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for 4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide is C=Cc1c(C)c(C#N)c2nc(C(=O)N(C)C)oc2c1F.
What is the InChIKey of 4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The InChIKey is SXCLTAOCXMEZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-5-8-7(2)9(6-16)11-12(10(8)15)20-13(17-11)14(19)18(3)4/h5H,1H2,2-4H3.
What are the key properties of 4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide has a molecular weight of 273.27 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-6-ethenyl-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 68586262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).