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

C10H13BrO2 — CID 139918291

IUPACethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(Br)CC1
InChIInChI=1S/C10H13BrO2/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6H,3-5H2,1-2H3
InChIKeyKPCDBLROQSWRJL-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.94
Rot. Bonds2

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

ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918291) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139918291
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Nameethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(Br)CC1
InChIInChI=1S/C10H13BrO2/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6H,3-5H2,1-2H3
InChIKeyKPCDBLROQSWRJL-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
Ethyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 85647805
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
Ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate
CID 14591647
Ethyl 5-bromocyclopentene-1-carboxylate
CID 134849409
4-(1-bromobutyl)-2H-furan-5-one
CID 13902457
1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate
CID 53483238
Methyl 3-methylcyclohexa-1,3-diene-1-carboxylate
CID 12533909

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate (CID 139918291) is ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C)C=C(Br)CC1.
What is the InChIKey of ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is KPCDBLROQSWRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 245.12 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).