2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole

C10H10ClNO — CID 10035562

IUPAC2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole
SMILESCc1ccc(C)c2oc(CCl)nc12
InChIInChI=1S/C10H10ClNO/c1-6-3-4-7(2)10-9(6)12-8(5-11)13-10/h3-4H,5H2,1-2H3
InChIKeyLQQLIGBFWTUMJL-UHFFFAOYSA-N
MW195.65 g/mol
LogP3.18
Rot. Bonds1

About 2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole

2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole (PubChem CID 10035562) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole
PubChem CID10035562
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole
SMILESCc1ccc(C)c2oc(CCl)nc12
InChIInChI=1S/C10H10ClNO/c1-6-3-4-7(2)10-9(6)12-8(5-11)13-10/h3-4H,5H2,1-2H3
InChIKeyLQQLIGBFWTUMJL-UHFFFAOYSA-N
XLogP3.18
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 53.18
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-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole (CID 10035562) is 2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole is Cc1ccc(C)c2oc(CCl)nc12.
What is the InChIKey of 2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole?
The InChIKey is LQQLIGBFWTUMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-6-3-4-7(2)10-9(6)12-8(5-11)13-10/h3-4H,5H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole?
2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole has a molecular weight of 195.65 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 10035562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).