N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide

C12H13BrN2O2 — CID 11988535

IUPACN-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1noc2cc(Br)ccc12
InChIInChI=1S/C12H13BrN2O2/c1-7(2)5-11(16)14-12-9-4-3-8(13)6-10(9)17-15-12/h3-4,6-7H,5H2,1-2H3,(H,14,15,16)
InChIKeyJCQQYOMHOLAHPS-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.57
Rot. Bonds3

About N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide

N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide (PubChem CID 11988535) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide
PubChem CID11988535
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC NameN-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1noc2cc(Br)ccc12
InChIInChI=1S/C12H13BrN2O2/c1-7(2)5-11(16)14-12-9-4-3-8(13)6-10(9)17-15-12/h3-4,6-7H,5H2,1-2H3,(H,14,15,16)
InChIKeyJCQQYOMHOLAHPS-UHFFFAOYSA-N
XLogP3.57
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-methyl-1,2-benzoxazol-3-amine
CID 84690903
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
N-(6-bromonaphthalen-2-yl)-3-methylbutanamide
CID 81259381
N-(4-bromo-2-iodophenyl)-3-methylbutanamide
CID 4008135
6-bromo-N-cyclopropyl-1,2-benzoxazol-3-amine;ethane
CID 90883521
N-(5-bromo-2-methoxyphenyl)-3-methylbutanamide
CID 47317654
6-bromo-3-ethyl-1,2-benzoxazole
CID 105483617
(6-bromo-1,2-benzoxazol-3-yl)oxythallium
CID 149275042
(3-acetamido-1,2-benzoxazol-6-yl)boronic acid
CID 59410615
N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine
CID 134190163
N-[3-(4-bromophenyl)-1,2-thiazol-5-yl]-3-methylbutanamide
CID 134087108
3-methyl-N-(4-phenyl-1,2,5-oxadiazol-3-yl)butanamide
CID 7678267

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide?
The IUPAC name of N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide (CID 11988535) is N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide.
What is the SMILES notation for N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide?
The canonical SMILES for N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide is CC(C)CC(=O)Nc1noc2cc(Br)ccc12.
What is the InChIKey of N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide?
The InChIKey is JCQQYOMHOLAHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-7(2)5-11(16)14-12-9-4-3-8(13)6-10(9)17-15-12/h3-4,6-7H,5H2,1-2H3,(H,14,15,16).
What are the key properties of N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide?
N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide has a molecular weight of 297.15 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide is sourced from PubChem (CID 11988535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).