(4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate

C12H9N3O3 — CID 67363494

IUPAC(4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate
SMILESCc1noc(OC(=O)Nc2ccccc2)c1C#N
InChIInChI=1S/C12H9N3O3/c1-8-10(7-13)11(18-15-8)17-12(16)14-9-5-3-2-4-6-9/h2-6H,1H3,(H,14,16)
InChIKeyRPDBQPWKPWDMME-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.47
Rot. Bonds2

About (4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate

(4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate (PubChem CID 67363494) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is (4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate
PubChem CID67363494
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name(4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate
SMILESCc1noc(OC(=O)Nc2ccccc2)c1C#N
InChIInChI=1S/C12H9N3O3/c1-8-10(7-13)11(18-15-8)17-12(16)14-9-5-3-2-4-6-9/h2-6H,1H3,(H,14,16)
InChIKeyRPDBQPWKPWDMME-UHFFFAOYSA-N
XLogP2.47
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate?
The IUPAC name of (4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate (CID 67363494) is (4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate.
What is the SMILES notation for (4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate?
The canonical SMILES for (4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate is Cc1noc(OC(=O)Nc2ccccc2)c1C#N.
What is the InChIKey of (4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate?
The InChIKey is RPDBQPWKPWDMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-8-10(7-13)11(18-15-8)17-12(16)14-9-5-3-2-4-6-9/h2-6H,1H3,(H,14,16).
What are the key properties of (4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate?
(4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate has a molecular weight of 243.22 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1,2-oxazol-5-yl) N-phenylcarbamate is sourced from PubChem (CID 67363494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).