bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate

C9H11BrO2 — CID 174689520

IUPACbromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1C=CC=CC1(C)C(=O)OBr
InChIInChI=1S/C9H11BrO2/c1-7-5-3-4-6-9(7,2)8(11)12-10/h3-7H,1-2H3
InChIKeyVMFGPEJPXCJPEO-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.61
Rot. Bonds1

About bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate

bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 174689520) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namebromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
PubChem CID174689520
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Namebromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1C=CC=CC1(C)C(=O)OBr
InChIInChI=1S/C9H11BrO2/c1-7-5-3-4-6-9(7,2)8(11)12-10/h3-7H,1-2H3
InChIKeyVMFGPEJPXCJPEO-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 141068386
(1,6-dimethylcyclohexa-2,4-dien-1-yl) carbamate
CID 141274704
[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 175286310
1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
CID 172555879
(1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate
CID 175877756
2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 140979928
(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate
CID 141487824
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543
(1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate
CID 141493898
6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide
CID 150992639
(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanol
CID 66826478
1-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 150816987

Frequently Asked Questions

What is the IUPAC name of bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate (CID 174689520) is bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate is CC1C=CC=CC1(C)C(=O)OBr.
What is the InChIKey of bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is VMFGPEJPXCJPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-7-5-3-4-6-9(7,2)8(11)12-10/h3-7H,1-2H3.
What are the key properties of bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 231.09 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 174689520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).