sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide

C21H22BrClNNaO8 — CID 159839190

IUPACsodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide
SMILESCOc1cc(C(C)=O)cc(O)c1O.COc1cc(C(C)=O)cc2c1OCO2.ClCBr.[C-]#N.[Na+]
InChIInChI=1S/C10H10O4.C9H10O4.CH2BrCl.CN.Na/c1-6(11)7-3-8(12-2)10-9(4-7)13-5-14-10;1-5(10)6-3-7(11)9(12)8(4-6)13-2;2-1-3;1-2;/h3-4H,5H2,1-2H3;3-4,11-12H,1-2H3;1H2;;/q;;;-1;+1
InChIKeyXPXXESKEHXXXHW-UHFFFAOYSA-N
MW554.75 g/mol
LogP1.61
Rot. Bonds4

About sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide

sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide (PubChem CID 159839190) has the molecular formula C21H22BrClNNaO8 and a molecular weight of 554.75 g/mol. Its IUPAC name is sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide.

Molecular Properties

Compound Namesodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide
PubChem CID159839190
Molecular FormulaC21H22BrClNNaO8
Molecular Weight554.75 g/mol
Exact Mass553.01
IUPAC Namesodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide
SMILESCOc1cc(C(C)=O)cc(O)c1O.COc1cc(C(C)=O)cc2c1OCO2.ClCBr.[C-]#N.[Na+]
InChIInChI=1S/C10H10O4.C9H10O4.CH2BrCl.CN.Na/c1-6(11)7-3-8(12-2)10-9(4-7)13-5-14-10;1-5(10)6-3-7(11)9(12)8(4-6)13-2;2-1-3;1-2;/h3-4H,5H2,1-2H3;3-4,11-12H,1-2H3;1H2;;/q;;;-1;+1
InChIKeyXPXXESKEHXXXHW-UHFFFAOYSA-N
XLogP1.61
TPSA135.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.75
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 71748747
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 132988633
methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 160726810
2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
CID 71459992
[(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate
CID 95167550
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
CID 630392
(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane
CID 167592222
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one
CID 85330817
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
2,6-dimethoxy-4-[(2R,3R)-4-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(methoxymethyl)butyl]phenol
CID 5491556
3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
CID 90709080

Frequently Asked Questions

What is the IUPAC name of sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide?
The IUPAC name of sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide (CID 159839190) is sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide.
What is the SMILES notation for sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide?
The canonical SMILES for sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide is COc1cc(C(C)=O)cc(O)c1O.COc1cc(C(C)=O)cc2c1OCO2.ClCBr.[C-]#N.[Na+].
What is the InChIKey of sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide?
The InChIKey is XPXXESKEHXXXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C9H10O4.CH2BrCl.CN.Na/c1-6(11)7-3-8(12-2)10-9(4-7)13-5-14-10;1-5(10)6-3-7(11)9(12)8(4-6)13-2;2-1-3;1-2;/h3-4H,5H2,1-2H3;3-4,11-12H,1-2H3;1H2;;/q;;;-1;+1.
What are the key properties of sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide?
sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide has a molecular weight of 554.75 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide is sourced from PubChem (CID 159839190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).