2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone

C13H9Br2NO5 — CID 139076640

IUPAC2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone
SMILESCC(=O)c1cccc[nH+]1.O=C1C(O)=C(Br)C(=O)C([O-])=C1Br
InChIInChI=1S/C7H7NO.C6H2Br2O4/c1-6(9)7-4-2-3-5-8-7;7-1-3(9)5(11)2(8)6(12)4(1)10/h2-5H,1H3;9,12H
InChIKeyLJFQCMNPXATWRP-UHFFFAOYSA-N
MW419.03 g/mol
LogP0.97
Rot. Bonds1

About 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone

2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone (PubChem CID 139076640) has the molecular formula C13H9Br2NO5 and a molecular weight of 419.03 g/mol. Its IUPAC name is 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone.

Molecular Properties

Compound Name2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone
PubChem CID139076640
Molecular FormulaC13H9Br2NO5
Molecular Weight419.03 g/mol
Exact Mass416.88
IUPAC Name2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone
SMILESCC(=O)c1cccc[nH+]1.O=C1C(O)=C(Br)C(=O)C([O-])=C1Br
InChIInChI=1S/C7H7NO.C6H2Br2O4/c1-6(9)7-4-2-3-5-8-7;7-1-3(9)5(11)2(8)6(12)4(1)10/h2-5H,1H3;9,12H
InChIKeyLJFQCMNPXATWRP-UHFFFAOYSA-N
XLogP0.97
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.03
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone?
The IUPAC name of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone (CID 139076640) is 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone.
What is the SMILES notation for 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone?
The canonical SMILES for 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone is CC(=O)c1cccc[nH+]1.O=C1C(O)=C(Br)C(=O)C([O-])=C1Br.
What is the InChIKey of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone?
The InChIKey is LJFQCMNPXATWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO.C6H2Br2O4/c1-6(9)7-4-2-3-5-8-7;7-1-3(9)5(11)2(8)6(12)4(1)10/h2-5H,1H3;9,12H.
What are the key properties of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone?
2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone has a molecular weight of 419.03 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;1-pyridin-1-ium-2-ylethanone is sourced from PubChem (CID 139076640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).