7-bromo-5-butyl-2-methyl-1,3-benzoxazole

C12H14BrNO — CID 82233379

IUPAC7-bromo-5-butyl-2-methyl-1,3-benzoxazole
SMILESCCCCc1cc(Br)c2oc(C)nc2c1
InChIInChI=1S/C12H14BrNO/c1-3-4-5-9-6-10(13)12-11(7-9)14-8(2)15-12/h6-7H,3-5H2,1-2H3
InChIKeyOOVGRWWLDJYOCX-UHFFFAOYSA-N
MW268.15 g/mol
LogP4.24
Rot. Bonds3

About 7-bromo-5-butyl-2-methyl-1,3-benzoxazole

7-bromo-5-butyl-2-methyl-1,3-benzoxazole (PubChem CID 82233379) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 7-bromo-5-butyl-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-5-butyl-2-methyl-1,3-benzoxazole
PubChem CID82233379
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name7-bromo-5-butyl-2-methyl-1,3-benzoxazole
SMILESCCCCc1cc(Br)c2oc(C)nc2c1
InChIInChI=1S/C12H14BrNO/c1-3-4-5-9-6-10(13)12-11(7-9)14-8(2)15-12/h6-7H,3-5H2,1-2H3
InChIKeyOOVGRWWLDJYOCX-UHFFFAOYSA-N
XLogP4.24
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-2-ethyl-5-propyl-1,3-benzoxazole
CID 82233377
5-butyl-2-propyl-1,3-benzoxazol-7-amine
CID 94977224
7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid
CID 83901167
(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)methanamine
CID 82232637
2-bromo-5-butyl-1,3-dimethylbenzene
CID 67873453
1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine
CID 168601655
7-bromo-5-tert-butyl-2-propyl-1,3-benzoxazole
CID 82233973
5-bromo-2-methyl-1,3-benzoxazol-7-ol
CID 125494330
2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole
CID 91673766
5-bromo-2-butyl-1,3-benzoxazol-7-amine
CID 104728838
2-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)acetic acid
CID 83903209
7-bromo-N-methyl-5-(2-methylpropyl)-1,3-benzoxazol-2-amine
CID 82233713

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-butyl-2-methyl-1,3-benzoxazole?
The IUPAC name of 7-bromo-5-butyl-2-methyl-1,3-benzoxazole (CID 82233379) is 7-bromo-5-butyl-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-5-butyl-2-methyl-1,3-benzoxazole?
The canonical SMILES for 7-bromo-5-butyl-2-methyl-1,3-benzoxazole is CCCCc1cc(Br)c2oc(C)nc2c1.
What is the InChIKey of 7-bromo-5-butyl-2-methyl-1,3-benzoxazole?
The InChIKey is OOVGRWWLDJYOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-3-4-5-9-6-10(13)12-11(7-9)14-8(2)15-12/h6-7H,3-5H2,1-2H3.
What are the key properties of 7-bromo-5-butyl-2-methyl-1,3-benzoxazole?
7-bromo-5-butyl-2-methyl-1,3-benzoxazole has a molecular weight of 268.15 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-butyl-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 82233379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).