(4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one

C10H10Br2O2 — CID 139054551

IUPAC(4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1=C/C(=C\[C@@H](C)Br)C=C(Br)C1=O
InChIInChI=1S/C10H10Br2O2/c1-6(11)3-7-4-8(12)10(13)9(5-7)14-2/h3-6H,1-2H3/b7-3-/t6-/m1/s1
InChIKeyXUVQSGOXWFJADJ-NPQKIFFKSA-N
MW322.00 g/mol
LogP3.09
Rot. Bonds2

About (4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one

(4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one (PubChem CID 139054551) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is (4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one
PubChem CID139054551
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name(4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1=C/C(=C\[C@@H](C)Br)C=C(Br)C1=O
InChIInChI=1S/C10H10Br2O2/c1-6(11)3-7-4-8(12)10(13)9(5-7)14-2/h3-6H,1-2H3/b7-3-/t6-/m1/s1
InChIKeyXUVQSGOXWFJADJ-NPQKIFFKSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one (CID 139054551) is (4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one is COC1=C/C(=C\[C@@H](C)Br)C=C(Br)C1=O.
What is the InChIKey of (4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is XUVQSGOXWFJADJ-NPQKIFFKSA-N. The full InChI is InChI=1S/C10H10Br2O2/c1-6(11)3-7-4-8(12)10(13)9(5-7)14-2/h3-6H,1-2H3/b7-3-/t6-/m1/s1.
What are the key properties of (4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one?
(4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 322.00 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-bromo-4-[(2R)-2-bromopropylidene]-6-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 139054551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).