3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile

C10H8N2O2 — CID 2799290

IUPAC3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
SMILESN#CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C10H8N2O2/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13/h1-2,4-5H,3,7H2
InChIKeyCAVKDMJWXRXNJH-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.51
Rot. Bonds2

About 3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile

3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile (PubChem CID 2799290) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
PubChem CID2799290
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
SMILESN#CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C10H8N2O2/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13/h1-2,4-5H,3,7H2
InChIKeyCAVKDMJWXRXNJH-UHFFFAOYSA-N
XLogP1.51
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile
CID 2223769
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 5249143
3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 3125020
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
N-cyano-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 79194815
3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile
CID 10638668
N-(2-cyanoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 99161117
5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile
CID 54965994
N-tert-butyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197823
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate
CID 19418949
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
The IUPAC name of 3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile (CID 2799290) is 3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile.
What is the SMILES notation for 3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
The canonical SMILES for 3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile is N#CCCn1c(=O)oc2ccccc21.
What is the InChIKey of 3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
The InChIKey is CAVKDMJWXRXNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13/h1-2,4-5H,3,7H2.
What are the key properties of 3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile has a molecular weight of 188.19 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile is sourced from PubChem (CID 2799290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).