5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile

C9H5ClN2O — CID 131057727

IUPAC5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile
SMILESN#Cc1nc2cc(CCl)ccc2o1
InChIInChI=1S/C9H5ClN2O/c10-4-6-1-2-8-7(3-6)12-9(5-11)13-8/h1-3H,4H2
InChIKeyNYGCZYNUKDMAEW-UHFFFAOYSA-N
MW192.60 g/mol
LogP2.44
Rot. Bonds1

About 5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile

5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile (PubChem CID 131057727) has the molecular formula C9H5ClN2O and a molecular weight of 192.60 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile
PubChem CID131057727
Molecular FormulaC9H5ClN2O
Molecular Weight192.60 g/mol
Exact Mass192.01
IUPAC Name5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile
SMILESN#Cc1nc2cc(CCl)ccc2o1
InChIInChI=1S/C9H5ClN2O/c10-4-6-1-2-8-7(3-6)12-9(5-11)13-8/h1-3H,4H2
InChIKeyNYGCZYNUKDMAEW-UHFFFAOYSA-N
XLogP2.44
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 52.44
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 5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile?
The IUPAC name of 5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile (CID 131057727) is 5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile.
What is the SMILES notation for 5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile?
The canonical SMILES for 5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile is N#Cc1nc2cc(CCl)ccc2o1.
What is the InChIKey of 5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile?
The InChIKey is NYGCZYNUKDMAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O/c10-4-6-1-2-8-7(3-6)12-9(5-11)13-8/h1-3H,4H2.
What are the key properties of 5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile?
5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile has a molecular weight of 192.60 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile is sourced from PubChem (CID 131057727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).