1-bromocyclohexa-1,3-diene;ethane

C12H25Br — CID 142165944

IUPAC1-bromocyclohexa-1,3-diene;ethane
SMILESBrC1=CC=CCC1.CC.CC.CC
InChIInChI=1S/C6H7Br.3C2H6/c7-6-4-2-1-3-5-6;3*1-2/h1-2,4H,3,5H2;3*1-2H3
InChIKeyPMSXTMZXHAIPKC-UHFFFAOYSA-N
MW249.24 g/mol
LogP5.69
Rot. Bonds

About 1-bromocyclohexa-1,3-diene;ethane

1-bromocyclohexa-1,3-diene;ethane (PubChem CID 142165944) has the molecular formula C12H25Br and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-bromocyclohexa-1,3-diene;ethane.

Molecular Properties

Compound Name1-bromocyclohexa-1,3-diene;ethane
PubChem CID142165944
Molecular FormulaC12H25Br
Molecular Weight249.24 g/mol
Exact Mass248.11
IUPAC Name1-bromocyclohexa-1,3-diene;ethane
SMILESBrC1=CC=CCC1.CC.CC.CC
InChIInChI=1S/C6H7Br.3C2H6/c7-6-4-2-1-3-5-6;3*1-2/h1-2,4H,3,5H2;3*1-2H3
InChIKeyPMSXTMZXHAIPKC-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.24
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;1-methylcyclohexa-1,3-diene
CID 91025584
1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene
CID 10921559
cyclohexa-1,3-dien-1-ol;ethane;propane
CID 143588772
methanamine;1-methylcyclohexa-1,3-diene
CID 142425195
1-(trideuteriomethyl)cyclohexa-1,3-diene
CID 154587869
1-iodocyclohexa-1,3-diene
CID 527549
1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane
CID 172627544
(1Z,3E,7E)-1,7-dimethylcyclodeca-1,3,7-triene
CID 5367028
1-(2-bromoethenyl)cyclohexa-1,3-diene
CID 123972073
CID 169190694
CID 169190694
1-propan-2-ylcyclohepta-1,3-diene
CID 20800715
1-buta-1,3-dien-2-ylcyclohexa-1,3-diene;ethane;prop-1-ene
CID 143157763

Frequently Asked Questions

What is the IUPAC name of 1-bromocyclohexa-1,3-diene;ethane?
The IUPAC name of 1-bromocyclohexa-1,3-diene;ethane (CID 142165944) is 1-bromocyclohexa-1,3-diene;ethane.
What is the SMILES notation for 1-bromocyclohexa-1,3-diene;ethane?
The canonical SMILES for 1-bromocyclohexa-1,3-diene;ethane is BrC1=CC=CCC1.CC.CC.CC.
What is the InChIKey of 1-bromocyclohexa-1,3-diene;ethane?
The InChIKey is PMSXTMZXHAIPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Br.3C2H6/c7-6-4-2-1-3-5-6;3*1-2/h1-2,4H,3,5H2;3*1-2H3.
What are the key properties of 1-bromocyclohexa-1,3-diene;ethane?
1-bromocyclohexa-1,3-diene;ethane has a molecular weight of 249.24 g/mol, XLogP of 5.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocyclohexa-1,3-diene;ethane is sourced from PubChem (CID 142165944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).