methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate

C9H11BrO2 — CID 139918276

IUPACmethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C=C(Br)CC1
InChIInChI=1S/C9H11BrO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h5H,3-4H2,1-2H3
InChIKeyQURDCKRMCKHNFW-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.55
Rot. Bonds1

About methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate

methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918276) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139918276
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Namemethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C=C(Br)CC1
InChIInChI=1S/C9H11BrO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h5H,3-4H2,1-2H3
InChIKeyQURDCKRMCKHNFW-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl cyclohexa-1,3-diene-1-carboxylate
CID 12616847
Methyl-3-bromo-3-fluorobenzoate
CID 86601700
Methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918285
Tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918289
Ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918293
Propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918303
Methyl 2-fluorocyclohexa-1,3-diene-1-carboxylate
CID 144284106
Methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate
CID 147388383
Methyl 5-fluoro-4-[(methylidene-lambda3-bromanyl)methyl]cyclohexa-1,3-diene-1-carboxylate
CID 163465497
Methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate
CID 175844051
Dimethyl 4-ethenylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 14791450
methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate
CID 102430207

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate (CID 139918276) is methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(C)C=C(Br)CC1.
What is the InChIKey of methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is QURDCKRMCKHNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 231.09 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).