2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile

C11H7ClN2O2 — CID 131317897

IUPAC2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile
SMILESN#CCc1cccc2oc(C(=O)CCl)nc12
InChIInChI=1S/C11H7ClN2O2/c12-6-8(15)11-14-10-7(4-5-13)2-1-3-9(10)16-11/h1-3H,4,6H2
InChIKeyYCAVTOWVMWRKPU-UHFFFAOYSA-N
MW234.64 g/mol
LogP2.32
Rot. Bonds3

About 2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile

2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile (PubChem CID 131317897) has the molecular formula C11H7ClN2O2 and a molecular weight of 234.64 g/mol. Its IUPAC name is 2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile
PubChem CID131317897
Molecular FormulaC11H7ClN2O2
Molecular Weight234.64 g/mol
Exact Mass234.02
IUPAC Name2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile
SMILESN#CCc1cccc2oc(C(=O)CCl)nc12
InChIInChI=1S/C11H7ClN2O2/c12-6-8(15)11-14-10-7(4-5-13)2-1-3-9(10)16-11/h1-3H,4,6H2
InChIKeyYCAVTOWVMWRKPU-UHFFFAOYSA-N
XLogP2.32
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile (CID 131317897) is 2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile is N#CCc1cccc2oc(C(=O)CCl)nc12.
What is the InChIKey of 2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile?
The InChIKey is YCAVTOWVMWRKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2/c12-6-8(15)11-14-10-7(4-5-13)2-1-3-9(10)16-11/h1-3H,4,6H2.
What are the key properties of 2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile?
2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile has a molecular weight of 234.64 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroacetyl)-1,3-benzoxazol-4-yl]acetonitrile is sourced from PubChem (CID 131317897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).