4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile

C10H5ClN2O2 — CID 131374256

IUPAC4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile
SMILESN#Cc1nc2c(C(=O)CCl)cccc2o1
InChIInChI=1S/C10H5ClN2O2/c11-4-7(14)6-2-1-3-8-10(6)13-9(5-12)15-8/h1-3H,4H2
InChIKeyKUIFXFGQBRUEKW-UHFFFAOYSA-N
MW220.62 g/mol
LogP2.12
Rot. Bonds2

About 4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile

4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile (PubChem CID 131374256) has the molecular formula C10H5ClN2O2 and a molecular weight of 220.62 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile.

Molecular Properties

Compound Name4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile
PubChem CID131374256
Molecular FormulaC10H5ClN2O2
Molecular Weight220.62 g/mol
Exact Mass220.00
IUPAC Name4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile
SMILESN#Cc1nc2c(C(=O)CCl)cccc2o1
InChIInChI=1S/C10H5ClN2O2/c11-4-7(14)6-2-1-3-8-10(6)13-9(5-12)15-8/h1-3H,4H2
InChIKeyKUIFXFGQBRUEKW-UHFFFAOYSA-N
XLogP2.12
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.62
LogP ≤ 52.12
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 4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile?
The IUPAC name of 4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile (CID 131374256) is 4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile.
What is the SMILES notation for 4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile?
The canonical SMILES for 4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile is N#Cc1nc2c(C(=O)CCl)cccc2o1.
What is the InChIKey of 4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile?
The InChIKey is KUIFXFGQBRUEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2O2/c11-4-7(14)6-2-1-3-8-10(6)13-9(5-12)15-8/h1-3H,4H2.
What are the key properties of 4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile?
4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile has a molecular weight of 220.62 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)-1,3-benzoxazole-2-carbonitrile is sourced from PubChem (CID 131374256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).