methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate

C12H14Br2O4 — CID 10905046

IUPACmethyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
SMILESCOC(=O)C(Br)=C1CCC(=C(Br)C(=O)OC)CC1
InChIInChI=1S/C12H14Br2O4/c1-17-11(15)9(13)7-3-5-8(6-4-7)10(14)12(16)18-2/h3-6H2,1-2H3/b9-7-,10-8+
InChIKeySGMTTWTWNBVIND-FKJILZIQSA-N
MW382.05 g/mol
LogP3.20
Rot. Bonds2

About methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate

methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate (PubChem CID 10905046) has the molecular formula C12H14Br2O4 and a molecular weight of 382.05 g/mol. Its IUPAC name is methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
PubChem CID10905046
Molecular FormulaC12H14Br2O4
Molecular Weight382.05 g/mol
Exact Mass379.93
IUPAC Namemethyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
SMILESCOC(=O)C(Br)=C1CCC(=C(Br)C(=O)OC)CC1
InChIInChI=1S/C12H14Br2O4/c1-17-11(15)9(13)7-3-5-8(6-4-7)10(14)12(16)18-2/h3-6H2,1-2H3/b9-7-,10-8+
InChIKeySGMTTWTWNBVIND-FKJILZIQSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate?
The IUPAC name of methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate (CID 10905046) is methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate.
What is the SMILES notation for methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate?
The canonical SMILES for methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate is COC(=O)C(Br)=C1CCC(=C(Br)C(=O)OC)CC1.
What is the InChIKey of methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate?
The InChIKey is SGMTTWTWNBVIND-FKJILZIQSA-N. The full InChI is InChI=1S/C12H14Br2O4/c1-17-11(15)9(13)7-3-5-8(6-4-7)10(14)12(16)18-2/h3-6H2,1-2H3/b9-7-,10-8+.
What are the key properties of methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate?
methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate has a molecular weight of 382.05 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate is sourced from PubChem (CID 10905046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).