2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole

C15H12ClNO — CID 54909666

IUPAC2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole
SMILESCc1cccc2oc(-c3ccc(CCl)cc3)nc12
InChIInChI=1S/C15H12ClNO/c1-10-3-2-4-13-14(10)17-15(18-13)12-7-5-11(9-16)6-8-12/h2-8H,9H2,1H3
InChIKeyDDQNEJCCBGWUPP-UHFFFAOYSA-N
MW257.72 g/mol
LogP4.54
Rot. Bonds2

About 2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole

2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole (PubChem CID 54909666) has the molecular formula C15H12ClNO and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole
PubChem CID54909666
Molecular FormulaC15H12ClNO
Molecular Weight257.72 g/mol
Exact Mass257.06
IUPAC Name2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole
SMILESCc1cccc2oc(-c3ccc(CCl)cc3)nc12
InChIInChI=1S/C15H12ClNO/c1-10-3-2-4-13-14(10)17-15(18-13)12-7-5-11(9-16)6-8-12/h2-8H,9H2,1H3
InChIKeyDDQNEJCCBGWUPP-UHFFFAOYSA-N
XLogP4.54
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole?
The IUPAC name of 2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole (CID 54909666) is 2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole is Cc1cccc2oc(-c3ccc(CCl)cc3)nc12.
What is the InChIKey of 2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole?
The InChIKey is DDQNEJCCBGWUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO/c1-10-3-2-4-13-14(10)17-15(18-13)12-7-5-11(9-16)6-8-12/h2-8H,9H2,1H3.
What are the key properties of 2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole?
2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole has a molecular weight of 257.72 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)phenyl]-4-methyl-1,3-benzoxazole is sourced from PubChem (CID 54909666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).