N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C12H9N3O2 — CID 850846

IUPACN-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H9N3O2/c1-8-11(7-14-17-8)12(16)15-10-4-2-3-9(5-10)6-13/h2-5,7H,1H3,(H,15,16)
InChIKeyUIVRWIVJQGBDSI-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.11
Rot. Bonds2

About N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 850846) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID850846
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC NameN-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H9N3O2/c1-8-11(7-14-17-8)12(16)15-10-4-2-3-9(5-10)6-13/h2-5,7H,1H3,(H,15,16)
InChIKeyUIVRWIVJQGBDSI-UHFFFAOYSA-N
XLogP2.11
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 850846) is N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is UIVRWIVJQGBDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-8-11(7-14-17-8)12(16)15-10-4-2-3-9(5-10)6-13/h2-5,7H,1H3,(H,15,16).
What are the key properties of N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 227.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 850846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).