3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile

C17H12N2O3 — CID 5249143

IUPAC3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
SMILESN#CCCn1c(=O)oc2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C17H12N2O3/c18-9-4-10-19-14-8-7-13(11-15(14)22-17(19)21)16(20)12-5-2-1-3-6-12/h1-3,5-8,11H,4,10H2
InChIKeyPVIBYFRWMBLWHQ-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.74
Rot. Bonds4

About 3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile

3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile (PubChem CID 5249143) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
PubChem CID5249143
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
SMILESN#CCCn1c(=O)oc2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C17H12N2O3/c18-9-4-10-19-14-8-7-13(11-15(14)22-17(19)21)16(20)12-5-2-1-3-6-12/h1-3,5-8,11H,4,10H2
InChIKeyPVIBYFRWMBLWHQ-UHFFFAOYSA-N
XLogP2.74
TPSA76.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile
CID 10638668
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
6-benzoyl-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
CID 3062964
3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 3125020
2-[6-(3-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 11723196
6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
CID 10833556
5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile
CID 54965994
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one
CID 10389998
6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 10071443
5-(4-benzoylphenyl)pentanenitrile
CID 46197508

Frequently Asked Questions

What is the IUPAC name of 3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
The IUPAC name of 3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile (CID 5249143) is 3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile.
What is the SMILES notation for 3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
The canonical SMILES for 3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile is N#CCCn1c(=O)oc2cc(C(=O)c3ccccc3)ccc21.
What is the InChIKey of 3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
The InChIKey is PVIBYFRWMBLWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c18-9-4-10-19-14-8-7-13(11-15(14)22-17(19)21)16(20)12-5-2-1-3-6-12/h1-3,5-8,11H,4,10H2.
What are the key properties of 3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile has a molecular weight of 292.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile is sourced from PubChem (CID 5249143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).