2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole

C12H14ClNO — CID 61037199

IUPAC2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole
SMILESCc1cccc2oc(CCCCCl)nc12
InChIInChI=1S/C12H14ClNO/c1-9-5-4-6-10-12(9)14-11(15-10)7-2-3-8-13/h4-6H,2-3,7-8H2,1H3
InChIKeyLVJXJNKFAKMRPW-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.70
Rot. Bonds4

About 2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole

2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole (PubChem CID 61037199) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole
PubChem CID61037199
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole
SMILESCc1cccc2oc(CCCCCl)nc12
InChIInChI=1S/C12H14ClNO/c1-9-5-4-6-10-12(9)14-11(15-10)7-2-3-8-13/h4-6H,2-3,7-8H2,1H3
InChIKeyLVJXJNKFAKMRPW-UHFFFAOYSA-N
XLogP3.70
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole?
The IUPAC name of 2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole (CID 61037199) is 2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole?
The canonical SMILES for 2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole is Cc1cccc2oc(CCCCCl)nc12.
What is the InChIKey of 2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole?
The InChIKey is LVJXJNKFAKMRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-9-5-4-6-10-12(9)14-11(15-10)7-2-3-8-13/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole?
2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole has a molecular weight of 223.70 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole is sourced from PubChem (CID 61037199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).