5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile

C12H9ClN2O2 — CID 175553217

IUPAC5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2nc(CCl)co2)cc1C#N
InChIInChI=1S/C12H9ClN2O2/c1-16-11-3-2-8(4-9(11)6-14)12-15-10(5-13)7-17-12/h2-4,7H,5H2,1H3
InChIKeyXHIOYBSTEVSZMZ-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.96
Rot. Bonds3

About 5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile

5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile (PubChem CID 175553217) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile
PubChem CID175553217
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2nc(CCl)co2)cc1C#N
InChIInChI=1S/C12H9ClN2O2/c1-16-11-3-2-8(4-9(11)6-14)12-15-10(5-13)7-17-12/h2-4,7H,5H2,1H3
InChIKeyXHIOYBSTEVSZMZ-UHFFFAOYSA-N
XLogP2.96
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.96
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 5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile?
The IUPAC name of 5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile (CID 175553217) is 5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile is COc1ccc(-c2nc(CCl)co2)cc1C#N.
What is the InChIKey of 5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile?
The InChIKey is XHIOYBSTEVSZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-16-11-3-2-8(4-9(11)6-14)12-15-10(5-13)7-17-12/h2-4,7H,5H2,1H3.
What are the key properties of 5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile?
5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile has a molecular weight of 248.67 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 175553217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).