4-chloro-2-methyl-1,3-benzoxazole

C8H6ClNO — CID 22020975

IUPAC4-chloro-2-methyl-1,3-benzoxazole
SMILESCc1nc2c(Cl)cccc2o1
InChIInChI=1S/C8H6ClNO/c1-5-10-8-6(9)3-2-4-7(8)11-5/h2-4H,1H3
InChIKeyUBFFFAXMQZYDAN-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.79
Rot. Bonds

About 4-chloro-2-methyl-1,3-benzoxazole

4-chloro-2-methyl-1,3-benzoxazole (PubChem CID 22020975) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 4-chloro-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name4-chloro-2-methyl-1,3-benzoxazole
PubChem CID22020975
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name4-chloro-2-methyl-1,3-benzoxazole
SMILESCc1nc2c(Cl)cccc2o1
InChIInChI=1S/C8H6ClNO/c1-5-10-8-6(9)3-2-4-7(8)11-5/h2-4H,1H3
InChIKeyUBFFFAXMQZYDAN-UHFFFAOYSA-N
XLogP2.79
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1,3-benzoxazole?
The IUPAC name of 4-chloro-2-methyl-1,3-benzoxazole (CID 22020975) is 4-chloro-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 4-chloro-2-methyl-1,3-benzoxazole?
The canonical SMILES for 4-chloro-2-methyl-1,3-benzoxazole is Cc1nc2c(Cl)cccc2o1.
What is the InChIKey of 4-chloro-2-methyl-1,3-benzoxazole?
The InChIKey is UBFFFAXMQZYDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c1-5-10-8-6(9)3-2-4-7(8)11-5/h2-4H,1H3.
What are the key properties of 4-chloro-2-methyl-1,3-benzoxazole?
4-chloro-2-methyl-1,3-benzoxazole has a molecular weight of 167.59 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 22020975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).