1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone

C18H13BrN2O4 — CID 161245986

IUPAC1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone
SMILESCC(=O)c1noc2ccccc12.O=C(CBr)c1noc2ccccc12
InChIInChI=1S/C9H6BrNO2.C9H7NO2/c10-5-7(12)9-6-3-1-2-4-8(6)13-11-9;1-6(11)9-7-4-2-3-5-8(7)12-10-9/h1-4H,5H2;2-5H,1H3
InChIKeyVAQKZPPTZOMPBB-UHFFFAOYSA-N
MW401.22 g/mol
LogP4.44
Rot. Bonds3

About 1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone

1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone (PubChem CID 161245986) has the molecular formula C18H13BrN2O4 and a molecular weight of 401.22 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone
PubChem CID161245986
Molecular FormulaC18H13BrN2O4
Molecular Weight401.22 g/mol
Exact Mass400.01
IUPAC Name1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone
SMILESCC(=O)c1noc2ccccc12.O=C(CBr)c1noc2ccccc12
InChIInChI=1S/C9H6BrNO2.C9H7NO2/c10-5-7(12)9-6-3-1-2-4-8(6)13-11-9;1-6(11)9-7-4-2-3-5-8(7)12-10-9/h1-4H,5H2;2-5H,1H3
InChIKeyVAQKZPPTZOMPBB-UHFFFAOYSA-N
XLogP4.44
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1,2-benzoxazole-3-carboxamide
CID 10419698
acetic acid;ethane;3-phenyl-1,2-benzoxazole
CID 143217944
(2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid
CID 135604901
3-(bromomethyl)-1,2-benzoxazole
CID 3499189
N'-hydroxy-1,2-benzoxazole-3-carboximidamide
CID 136969995
S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate
CID 166506534
ethane;3-methyl-1,2-benzoxazole;propane
CID 143892351
2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate
CID 10402407
N-(1,2-oxazol-3-yl)-1,2-benzoxazole-3-carboxamide
CID 140532901
(2-amino-4-pyridinyl)-(1,2-benzoxazol-3-yl)methanone
CID 167437414
3-(1,2-benzoxazol-3-yl)-1-phenylbut-3-en-1-ol
CID 67605423
N-(1,2-benzoxazol-3-yl)-2-methyl-N-(2-methylpropanoyl)propanamide
CID 58951502

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone (CID 161245986) is 1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone is CC(=O)c1noc2ccccc12.O=C(CBr)c1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone?
The InChIKey is VAQKZPPTZOMPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2.C9H7NO2/c10-5-7(12)9-6-3-1-2-4-8(6)13-11-9;1-6(11)9-7-4-2-3-5-8(7)12-10-9/h1-4H,5H2;2-5H,1H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone?
1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone has a molecular weight of 401.22 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone is sourced from PubChem (CID 161245986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).