2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile

C9H5ClN2O2 — CID 8986046

IUPAC2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile
SMILESN#CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C9H5ClN2O2/c10-6-1-2-7-8(5-6)14-9(13)12(7)4-3-11/h1-2,5H,4H2
InChIKeyJABONAUNGHOZDO-UHFFFAOYSA-N
MW208.60 g/mol
LogP1.77
Rot. Bonds1

About 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile

2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile (PubChem CID 8986046) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile
PubChem CID8986046
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile
SMILESN#CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C9H5ClN2O2/c10-6-1-2-7-8(5-6)14-9(13)12(7)4-3-11/h1-2,5H,4H2
InChIKeyJABONAUNGHOZDO-UHFFFAOYSA-N
XLogP1.77
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
CID 19900716
2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 8986663
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-cyanocyclopentyl)acetamide
CID 8986498
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 9036821
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
6-chloro-3-[(2-fluoroanilino)methyl]-1,3-benzoxazol-2-one
CID 23992927
(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18207225
N-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 154747701

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile?
The IUPAC name of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile (CID 8986046) is 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile?
The canonical SMILES for 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile is N#CCn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile?
The InChIKey is JABONAUNGHOZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-6-1-2-7-8(5-6)14-9(13)12(7)4-3-11/h1-2,5H,4H2.
What are the key properties of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile?
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile has a molecular weight of 208.60 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile is sourced from PubChem (CID 8986046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).