3-(dibromomethyl)-5-methoxy-1,2-benzoxazole

C9H7Br2NO2 — CID 119090324

IUPAC3-(dibromomethyl)-5-methoxy-1,2-benzoxazole
SMILESCOc1ccc2onc(C(Br)Br)c2c1
InChIInChI=1S/C9H7Br2NO2/c1-13-5-2-3-7-6(4-5)8(9(10)11)12-14-7/h2-4,9H,1H3
InChIKeyKSVBEXDNTYMPQU-UHFFFAOYSA-N
MW320.97 g/mol
LogP3.62
Rot. Bonds2

About 3-(dibromomethyl)-5-methoxy-1,2-benzoxazole

3-(dibromomethyl)-5-methoxy-1,2-benzoxazole (PubChem CID 119090324) has the molecular formula C9H7Br2NO2 and a molecular weight of 320.97 g/mol. Its IUPAC name is 3-(dibromomethyl)-5-methoxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-(dibromomethyl)-5-methoxy-1,2-benzoxazole
PubChem CID119090324
Molecular FormulaC9H7Br2NO2
Molecular Weight320.97 g/mol
Exact Mass318.88
IUPAC Name3-(dibromomethyl)-5-methoxy-1,2-benzoxazole
SMILESCOc1ccc2onc(C(Br)Br)c2c1
InChIInChI=1S/C9H7Br2NO2/c1-13-5-2-3-7-6(4-5)8(9(10)11)12-14-7/h2-4,9H,1H3
InChIKeyKSVBEXDNTYMPQU-UHFFFAOYSA-N
XLogP3.62
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.97
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane
CID 12631886
3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole
CID 138518751
methyl 5-methoxy-1,2-benzoxazole-3-carboxylate
CID 84820117
6-methoxy-4-propan-2-yl-1,3-benzoxazin-2-one
CID 142239429
3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid
CID 59828587
13-hydroxy-5,21-dimethoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 90965651
3-(5-methoxy-1,2-benzoxazol-3-yl)-1H-inden-1-ol
CID 118160470
tert-butyl-[1-(6-methoxy-1,2-benzoxazol-3-yl)ethyl]carbamic acid
CID 67015772
3-methoxy-1,2-benzoxazol-5-amine
CID 83668440
(1S)-1-(5-methoxy-2-methyl-1-benzofuran-3-yl)ethanamine
CID 28924769
4-(6-methoxy-1,2-benzoxazol-3-yl)aniline
CID 82105934
3-bromo-5-methoxy-2-(4-methoxyphenyl)-1-benzofuran
CID 89479970

Frequently Asked Questions

What is the IUPAC name of 3-(dibromomethyl)-5-methoxy-1,2-benzoxazole?
The IUPAC name of 3-(dibromomethyl)-5-methoxy-1,2-benzoxazole (CID 119090324) is 3-(dibromomethyl)-5-methoxy-1,2-benzoxazole.
What is the SMILES notation for 3-(dibromomethyl)-5-methoxy-1,2-benzoxazole?
The canonical SMILES for 3-(dibromomethyl)-5-methoxy-1,2-benzoxazole is COc1ccc2onc(C(Br)Br)c2c1.
What is the InChIKey of 3-(dibromomethyl)-5-methoxy-1,2-benzoxazole?
The InChIKey is KSVBEXDNTYMPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO2/c1-13-5-2-3-7-6(4-5)8(9(10)11)12-14-7/h2-4,9H,1H3.
What are the key properties of 3-(dibromomethyl)-5-methoxy-1,2-benzoxazole?
3-(dibromomethyl)-5-methoxy-1,2-benzoxazole has a molecular weight of 320.97 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibromomethyl)-5-methoxy-1,2-benzoxazole is sourced from PubChem (CID 119090324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).