3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile

C17H11FN2O3 — CID 10638668

IUPAC3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile
SMILESN#CCCn1c(=O)oc2cc(C(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C17H11FN2O3/c18-13-5-2-11(3-6-13)16(21)12-4-7-14-15(10-12)23-17(22)20(14)9-1-8-19/h2-7,10H,1,9H2
InChIKeyNCSGELOIGBUAGI-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.88
Rot. Bonds4

About 3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile

3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile (PubChem CID 10638668) has the molecular formula C17H11FN2O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is 3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile
PubChem CID10638668
Molecular FormulaC17H11FN2O3
Molecular Weight310.28 g/mol
Exact Mass310.08
IUPAC Name3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile
SMILESN#CCCn1c(=O)oc2cc(C(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C17H11FN2O3/c18-13-5-2-11(3-6-13)16(21)12-4-7-14-15(10-12)23-17(22)20(14)9-1-8-19/h2-7,10H,1,9H2
InChIKeyNCSGELOIGBUAGI-UHFFFAOYSA-N
XLogP2.88
TPSA76.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
2-[6-(3-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 11723196
5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile
CID 54965994
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275173
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
CID 10833556
3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one
CID 10389998
2-(6-fluoro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 11680081
6-benzoyl-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
CID 3062964

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile?
The IUPAC name of 3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile (CID 10638668) is 3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile.
What is the SMILES notation for 3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile?
The canonical SMILES for 3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile is N#CCCn1c(=O)oc2cc(C(=O)c3ccc(F)cc3)ccc21.
What is the InChIKey of 3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile?
The InChIKey is NCSGELOIGBUAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O3/c18-13-5-2-11(3-6-13)16(21)12-4-7-14-15(10-12)23-17(22)20(14)9-1-8-19/h2-7,10H,1,9H2.
What are the key properties of 3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile?
3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile has a molecular weight of 310.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile is sourced from PubChem (CID 10638668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).