propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate

C11H15BrO2 — CID 139918322

IUPACpropan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)C)CCC(Br)=C1
InChIInChI=1S/C11H15BrO2/c1-7(2)14-11(13)10-5-4-9(12)6-8(10)3/h6-7H,4-5H2,1-3H3
InChIKeyWNGKRAABTYTVQN-UHFFFAOYSA-N
MW259.14 g/mol
LogP3.33
Rot. Bonds2

About propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate

propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918322) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139918322
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Namepropan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)C)CCC(Br)=C1
InChIInChI=1S/C11H15BrO2/c1-7(2)14-11(13)10-5-4-9(12)6-8(10)3/h6-7H,4-5H2,1-3H3
InChIKeyWNGKRAABTYTVQN-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate
CID 51002842
Propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate
CID 70906971
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
1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate
CID 53483238
3-bromo-2-[(Z)-2-bromoethenyl]-4-propyl-2H-furan-5-one
CID 56836365
3-bromo-2-[(Z)-2-bromoprop-1-enyl]-4-propyl-2H-furan-5-one
CID 56836366
3-bromo-2-[(Z)-2-bromoprop-1-enyl]-4-ethyl-2H-furan-5-one
CID 56836367

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate (CID 139918322) is propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate is CC1=C(C(=O)OC(C)C)CCC(Br)=C1.
What is the InChIKey of propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is WNGKRAABTYTVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-7(2)14-11(13)10-5-4-9(12)6-8(10)3/h6-7H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 259.14 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).