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

C9H5BrN2O — CID 130786873

IUPAC2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile
SMILESN#Cc1cccc2oc(CBr)nc12
InChIInChI=1S/C9H5BrN2O/c10-4-8-12-9-6(5-11)2-1-3-7(9)13-8/h1-3H,4H2
InChIKeyPQXMJPFUVRYODQ-UHFFFAOYSA-N
MW237.06 g/mol
LogP2.59
Rot. Bonds1

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

2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile (PubChem CID 130786873) has the molecular formula C9H5BrN2O and a molecular weight of 237.06 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile
PubChem CID130786873
Molecular FormulaC9H5BrN2O
Molecular Weight237.06 g/mol
Exact Mass235.96
IUPAC Name2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile
SMILESN#Cc1cccc2oc(CBr)nc12
InChIInChI=1S/C9H5BrN2O/c10-4-8-12-9-6(5-11)2-1-3-7(9)13-8/h1-3H,4H2
InChIKeyPQXMJPFUVRYODQ-UHFFFAOYSA-N
XLogP2.59
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(bromomethyl)-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile (CID 130786873) is 2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile is N#Cc1cccc2oc(CBr)nc12.
What is the InChIKey of 2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile?
The InChIKey is PQXMJPFUVRYODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O/c10-4-8-12-9-6(5-11)2-1-3-7(9)13-8/h1-3H,4H2.
What are the key properties of 2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile?
2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile has a molecular weight of 237.06 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 130786873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).