[3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane

C13H13AsBr2O — CID 173196231

IUPAC[3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane
SMILESCOC1([AsH2])C=C(Br)C=CC1c1ccc(Br)cc1
InChIInChI=1S/C13H13AsBr2O/c1-17-13(14)8-11(16)6-7-12(13)9-2-4-10(15)5-3-9/h2-8,12H,14H2,1H3
InChIKeyKIMWSXBKSOYAMD-UHFFFAOYSA-N
MW419.98 g/mol
LogP3.36
Rot. Bonds2

About [3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane

[3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane (PubChem CID 173196231) has the molecular formula C13H13AsBr2O and a molecular weight of 419.98 g/mol. Its IUPAC name is [3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane.

Molecular Properties

Compound Name[3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane
PubChem CID173196231
Molecular FormulaC13H13AsBr2O
Molecular Weight419.98 g/mol
Exact Mass417.85
IUPAC Name[3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane
SMILESCOC1([AsH2])C=C(Br)C=CC1c1ccc(Br)cc1
InChIInChI=1S/C13H13AsBr2O/c1-17-13(14)8-11(16)6-7-12(13)9-2-4-10(15)5-3-9/h2-8,12H,14H2,1H3
InChIKeyKIMWSXBKSOYAMD-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane?
The IUPAC name of [3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane (CID 173196231) is [3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane.
What is the SMILES notation for [3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane?
The canonical SMILES for [3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane is COC1([AsH2])C=C(Br)C=CC1c1ccc(Br)cc1.
What is the InChIKey of [3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane?
The InChIKey is KIMWSXBKSOYAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13AsBr2O/c1-17-13(14)8-11(16)6-7-12(13)9-2-4-10(15)5-3-9/h2-8,12H,14H2,1H3.
What are the key properties of [3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane?
[3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane has a molecular weight of 419.98 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-6-(4-bromophenyl)-1-methoxycyclohexa-2,4-dien-1-yl]arsane is sourced from PubChem (CID 173196231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).