methyl 4-bromocyclohexa-1,3-diene-1-carboxylate

C8H9BrO2 — CID 123450663

IUPACmethyl 4-bromocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(Br)CC1
InChIInChI=1S/C8H9BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4H,3,5H2,1H3
InChIKeyLEIMBXZXUWXHNF-UHFFFAOYSA-N
MW217.06 g/mol
LogP2.16
Rot. Bonds1

About methyl 4-bromocyclohexa-1,3-diene-1-carboxylate

methyl 4-bromocyclohexa-1,3-diene-1-carboxylate (PubChem CID 123450663) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is methyl 4-bromocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromocyclohexa-1,3-diene-1-carboxylate
PubChem CID123450663
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Namemethyl 4-bromocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(Br)CC1
InChIInChI=1S/C8H9BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4H,3,5H2,1H3
InChIKeyLEIMBXZXUWXHNF-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
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 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
Carbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate
CID 12829786
Dimethyl 4-ethenylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 14791450
methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate
CID 102323595

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-bromocyclohexa-1,3-diene-1-carboxylate (CID 123450663) is methyl 4-bromocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-bromocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-bromocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(Br)CC1.
What is the InChIKey of methyl 4-bromocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is LEIMBXZXUWXHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4H,3,5H2,1H3.
What are the key properties of methyl 4-bromocyclohexa-1,3-diene-1-carboxylate?
methyl 4-bromocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 217.06 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 123450663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).