6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole

C9H7BrClNO — CID 135244251

IUPAC6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole
SMILESCc1noc2cc(CBr)c(Cl)cc12
InChIInChI=1S/C9H7BrClNO/c1-5-7-3-8(11)6(4-10)2-9(7)13-12-5/h2-3H,4H2,1H3
InChIKeyGCWGKHGZNATZLZ-UHFFFAOYSA-N
MW260.52 g/mol
LogP3.68
Rot. Bonds1

About 6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole

6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole (PubChem CID 135244251) has the molecular formula C9H7BrClNO and a molecular weight of 260.52 g/mol. Its IUPAC name is 6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole
PubChem CID135244251
Molecular FormulaC9H7BrClNO
Molecular Weight260.52 g/mol
Exact Mass258.94
IUPAC Name6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole
SMILESCc1noc2cc(CBr)c(Cl)cc12
InChIInChI=1S/C9H7BrClNO/c1-5-7-3-8(11)6(4-10)2-9(7)13-12-5/h2-3H,4H2,1H3
InChIKeyGCWGKHGZNATZLZ-UHFFFAOYSA-N
XLogP3.68
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole
CID 39097570
5-ethyl-3-methyl-1,2-benzoxazole
CID 70293590
5-(bromomethyl)-4-chloro-3-methyl-1,2-oxazole
CID 13228133
(3-methyl-1,2-benzoxazol-5-yl)methanol
CID 84651532
(6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol
CID 118553098
3,5-dimethyl-1,2-benzoxazole
CID 4283186
(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine
CID 165403169
3,6-dimethyl-[1,2]oxazolo[4,5-c]pyridine
CID 58047399
N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1,2-benzoxazol-5-amine
CID 141414517
ethane;3-methyl-1,2-benzoxazole;propane
CID 143892351
6-(18F)fluoro-3-methyl-1,2-benzoxazole
CID 129087270
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole?
The IUPAC name of 6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole (CID 135244251) is 6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole.
What is the SMILES notation for 6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole?
The canonical SMILES for 6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole is Cc1noc2cc(CBr)c(Cl)cc12.
What is the InChIKey of 6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole?
The InChIKey is GCWGKHGZNATZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO/c1-5-7-3-8(11)6(4-10)2-9(7)13-12-5/h2-3H,4H2,1H3.
What are the key properties of 6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole?
6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole has a molecular weight of 260.52 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole is sourced from PubChem (CID 135244251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).