2-bromobenzene-1,4-diol;but-2-ene

C10H13BrO2 — CID 159611901

IUPAC2-bromobenzene-1,4-diol;but-2-ene
SMILESCC=CC.Oc1ccc(O)c(Br)c1
InChIInChI=1S/C6H5BrO2.C4H8/c7-5-3-4(8)1-2-6(5)9;1-3-4-2/h1-3,8-9H;3-4H,1-2H3
InChIKeyMMULBFAQIWMSAC-UHFFFAOYSA-N
MW245.12 g/mol
LogP3.44
Rot. Bonds

About 2-bromobenzene-1,4-diol;but-2-ene

2-bromobenzene-1,4-diol;but-2-ene (PubChem CID 159611901) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-bromobenzene-1,4-diol;but-2-ene.

Molecular Properties

Compound Name2-bromobenzene-1,4-diol;but-2-ene
PubChem CID159611901
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name2-bromobenzene-1,4-diol;but-2-ene
SMILESCC=CC.Oc1ccc(O)c(Br)c1
InChIInChI=1S/C6H5BrO2.C4H8/c7-5-3-4(8)1-2-6(5)9;1-3-4-2/h1-3,8-9H;3-4H,1-2H3
InChIKeyMMULBFAQIWMSAC-UHFFFAOYSA-N
XLogP3.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Bromophenol
CID 7244
4-Bromophenol
CID 7808
2,6-Dibromophenol
CID 11847
3-Bromophenol
CID 11563
2-Bromo-1,4-benzenediol
CID 68502
Benzene, 2-bromo-1,4-dimethoxy-
CID 91353
3,5-Dibromophenol
CID 12280
2-Bromo-4-methoxyphenol
CID 297382
1,2-Benzenediol, 3-bromo-
CID 26659
3-Bromo-4-methoxyphenol
CID 608815
2,6-Dibromohydroquinone
CID 76852
2,5-Dibromophenol
CID 34177

Frequently Asked Questions

What is the IUPAC name of 2-bromobenzene-1,4-diol;but-2-ene?
The IUPAC name of 2-bromobenzene-1,4-diol;but-2-ene (CID 159611901) is 2-bromobenzene-1,4-diol;but-2-ene.
What is the SMILES notation for 2-bromobenzene-1,4-diol;but-2-ene?
The canonical SMILES for 2-bromobenzene-1,4-diol;but-2-ene is CC=CC.Oc1ccc(O)c(Br)c1.
What is the InChIKey of 2-bromobenzene-1,4-diol;but-2-ene?
The InChIKey is MMULBFAQIWMSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2.C4H8/c7-5-3-4(8)1-2-6(5)9;1-3-4-2/h1-3,8-9H;3-4H,1-2H3.
What are the key properties of 2-bromobenzene-1,4-diol;but-2-ene?
2-bromobenzene-1,4-diol;but-2-ene has a molecular weight of 245.12 g/mol, XLogP of 3.44, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzene-1,4-diol;but-2-ene is sourced from PubChem (CID 159611901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).