(6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide

C9H10BrNO4 — CID 171322873

IUPAC(6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide
SMILES[Br-].[NH3+]C1Cc2cc(O)c(O)cc2OC1=O
InChIInChI=1S/C9H9NO4.BrH/c10-5-1-4-2-6(11)7(12)3-8(4)14-9(5)13;/h2-3,5,11-12H,1,10H2;1H
InChIKeyZOYRFGSUFXLPAW-UHFFFAOYSA-N
MW276.09 g/mol
LogP-3.83
Rot. Bonds

About (6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide

(6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide (PubChem CID 171322873) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is (6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide.

Molecular Properties

Compound Name(6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide
PubChem CID171322873
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name(6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide
SMILES[Br-].[NH3+]C1Cc2cc(O)c(O)cc2OC1=O
InChIInChI=1S/C9H9NO4.BrH/c10-5-1-4-2-6(11)7(12)3-8(4)14-9(5)13;/h2-3,5,11-12H,1,10H2;1H
InChIKeyZOYRFGSUFXLPAW-UHFFFAOYSA-N
XLogP-3.83
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 5-3.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide?
The IUPAC name of (6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide (CID 171322873) is (6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide.
What is the SMILES notation for (6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide?
The canonical SMILES for (6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide is [Br-].[NH3+]C1Cc2cc(O)c(O)cc2OC1=O.
What is the InChIKey of (6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide?
The InChIKey is ZOYRFGSUFXLPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4.BrH/c10-5-1-4-2-6(11)7(12)3-8(4)14-9(5)13;/h2-3,5,11-12H,1,10H2;1H.
What are the key properties of (6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide?
(6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide has a molecular weight of 276.09 g/mol, XLogP of -3.83, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)azanium bromide is sourced from PubChem (CID 171322873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).