(2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate

C11H9Br3O3 — CID 87506053

IUPAC(2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C11H9Br3O3/c1-3-6(2)11(15)17-16-8-5-4-7(12)9(13)10(8)14/h4-5H,2-3H2,1H3
InChIKeyGFSJLAWXQZJJTG-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.78
Rot. Bonds4

About (2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate

(2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate (PubChem CID 87506053) has the molecular formula C11H9Br3O3 and a molecular weight of 428.90 g/mol. Its IUPAC name is (2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate.

Molecular Properties

Compound Name(2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate
PubChem CID87506053
Molecular FormulaC11H9Br3O3
Molecular Weight428.90 g/mol
Exact Mass425.81
IUPAC Name(2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C11H9Br3O3/c1-3-6(2)11(15)17-16-8-5-4-7(12)9(13)10(8)14/h4-5H,2-3H2,1H3
InChIKeyGFSJLAWXQZJJTG-UHFFFAOYSA-N
XLogP4.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2,4-dibromophenyl) 2-methylidenebutaneperoxoate
CID 87108725
(2,3,4-tribromophenyl) hydrogen carbonate
CID 18518964
(2,6-diphenylphenyl) 2-methylidenebutaneperoxoate
CID 87642475
1,2,3-tribromo-4-hexoxybenzene
CID 19820105
ethoxyethane;2,3,4-tribromobenzoic acid
CID 67917078
(Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one
CID 134449217
[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate
CID 118040117
dibromo-ethoxy-(2,3,4-tribromophenoxy)silane
CID 150127406
CID 141431857
CID 141431857
CID 175292296
CID 175292296
ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate
CID 107601034
(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate
CID 18175784

Frequently Asked Questions

What is the IUPAC name of (2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate?
The IUPAC name of (2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate (CID 87506053) is (2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate.
What is the SMILES notation for (2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate?
The canonical SMILES for (2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate is C=C(CC)C(=O)OOc1ccc(Br)c(Br)c1Br.
What is the InChIKey of (2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate?
The InChIKey is GFSJLAWXQZJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br3O3/c1-3-6(2)11(15)17-16-8-5-4-7(12)9(13)10(8)14/h4-5H,2-3H2,1H3.
What are the key properties of (2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate?
(2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate has a molecular weight of 428.90 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate is sourced from PubChem (CID 87506053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).