(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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Related Compounds

3-ethyl-6-hydroxy-3,4-dihydrochromen-2-one
CID 130032866
6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid
CID 175653078
(3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 10065067
2-(5,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)acetic acid
CID 146197616
bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol
CID 139071793
1,4-bis(3,4-dihydroxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 6454034
6,7-dihydroxy-2,3-dihydrochromen-4-one
CID 23244452
4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one
CID 166157634
3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one
CID 58459923
6-methoxy-2,3,5,6-tetrahydrofuro[3,2-g]chromen-7-one
CID 57109918
3-acetyl-3,4-dihydrochromen-2-one
CID 15418519
(3-amino-7-fluoro-2-oxo-3,4-dihydrochromen-6-yl)methylphosphonic acid
CID 139673253

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).