6-bromo-3-butyl-1,3-benzoxazol-2-one

C11H12BrNO2 — CID 3121349

IUPAC6-bromo-3-butyl-1,3-benzoxazol-2-one
SMILESCCCCn1c(=O)oc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNO2/c1-2-3-6-13-9-5-4-8(12)7-10(9)15-11(13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyMYYRLKXAEKHNRE-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.16
Rot. Bonds3

About 6-bromo-3-butyl-1,3-benzoxazol-2-one

6-bromo-3-butyl-1,3-benzoxazol-2-one (PubChem CID 3121349) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 6-bromo-3-butyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-bromo-3-butyl-1,3-benzoxazol-2-one
PubChem CID3121349
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name6-bromo-3-butyl-1,3-benzoxazol-2-one
SMILESCCCCn1c(=O)oc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNO2/c1-2-3-6-13-9-5-4-8(12)7-10(9)15-11(13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyMYYRLKXAEKHNRE-UHFFFAOYSA-N
XLogP3.16
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium
CID 6989964
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
2,7-dibromo-10-butylacridin-9-one
CID 86036844
3-propyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299003
6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233
4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 135316281
6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one
CID 6990516
3-(3-hydroxypropyl)-6-methyl-1,3-benzoxazol-2-one
CID 82344647
6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 36698782
6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
CID 82758221
6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one
CID 23908562
tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate
CID 126649441

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-butyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-bromo-3-butyl-1,3-benzoxazol-2-one (CID 3121349) is 6-bromo-3-butyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-bromo-3-butyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-bromo-3-butyl-1,3-benzoxazol-2-one is CCCCn1c(=O)oc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-butyl-1,3-benzoxazol-2-one?
The InChIKey is MYYRLKXAEKHNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-2-3-6-13-9-5-4-8(12)7-10(9)15-11(13)14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 6-bromo-3-butyl-1,3-benzoxazol-2-one?
6-bromo-3-butyl-1,3-benzoxazol-2-one has a molecular weight of 270.13 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-butyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 3121349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).