2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione

C14H10Br2O4 — CID 139087770

IUPAC2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cc(C2=CC(=O)C(Br)=CC2=O)c(OC)cc1Br
InChIInChI=1S/C14H10Br2O4/c1-19-13-6-10(16)14(20-2)4-8(13)7-3-12(18)9(15)5-11(7)17/h3-6H,1-2H3
InChIKeyGUAHQLLEHWINOY-UHFFFAOYSA-N
MW402.04 g/mol
LogP3.28
Rot. Bonds3

About 2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione

2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 139087770) has the molecular formula C14H10Br2O4 and a molecular weight of 402.04 g/mol. Its IUPAC name is 2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID139087770
Molecular FormulaC14H10Br2O4
Molecular Weight402.04 g/mol
Exact Mass399.89
IUPAC Name2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cc(C2=CC(=O)C(Br)=CC2=O)c(OC)cc1Br
InChIInChI=1S/C14H10Br2O4/c1-19-13-6-10(16)14(20-2)4-8(13)7-3-12(18)9(15)5-11(7)17/h3-6H,1-2H3
InChIKeyGUAHQLLEHWINOY-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 139088018
2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one
CID 14266950
2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
CID 135018935
2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 3396119
3-(2,4-dibromo-5-methoxyphenyl)pyrrole-2,5-dione
CID 106695181
1-bromo-5-ethyl-2,4-dimethoxybenzene
CID 58764118
3,7-dibromo-2,8-dimethoxy-5,5-dimethylbenzo[b][1]benzosilole
CID 11524744
4,7,11,15,19,23,27,31,35,39,43,45,47,49,51,53,55,57,59,61,63,66-docosamethoxydodecacyclo[40.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41]hexahexaconta-1(44),2,4,6(64),7,9(63),10(62),11,13(61),14(60),15,17(59),18(58),19,21(57),22(56),23,25(55),26,28,30,32,34,36,38,40,42,45,47,49,51,53,65-tritriacontaene
CID 177477117
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
1-bromo-4-(iodomethyl)-2,5-dimethoxybenzene
CID 64787018
2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde
CID 79404227
1-bromo-4-(1-chloro-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057278

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione (CID 139087770) is 2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione is COc1cc(C2=CC(=O)C(Br)=CC2=O)c(OC)cc1Br.
What is the InChIKey of 2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GUAHQLLEHWINOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O4/c1-19-13-6-10(16)14(20-2)4-8(13)7-3-12(18)9(15)5-11(7)17/h3-6H,1-2H3.
What are the key properties of 2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione?
2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 402.04 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139087770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).