copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide

C18H14BrCuN2O6 — CID 163834215

IUPACcopper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide
SMILESCOC(=O)c1ccc(O)c(Br)c1.[C-]#N.[C-]#[N+]c1cc(C(=O)OC)ccc1O.[Cu+]
InChIInChI=1S/C9H7NO3.C8H7BrO3.CN.Cu/c1-10-7-5-6(9(12)13-2)3-4-8(7)11;1-12-8(11)5-2-3-7(10)6(9)4-5;1-2;/h3-5,11H,2H3;2-4,10H,1H3;;/q;;-1;+1
InChIKeyJLHMARVCQOBLQM-UHFFFAOYSA-N
MW497.77 g/mol
LogP3.76
Rot. Bonds2

About copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide

copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide (PubChem CID 163834215) has the molecular formula C18H14BrCuN2O6 and a molecular weight of 497.77 g/mol. Its IUPAC name is copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide.

Molecular Properties

Compound Namecopper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide
PubChem CID163834215
Molecular FormulaC18H14BrCuN2O6
Molecular Weight497.77 g/mol
Exact Mass495.93
IUPAC Namecopper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide
SMILESCOC(=O)c1ccc(O)c(Br)c1.[C-]#N.[C-]#[N+]c1cc(C(=O)OC)ccc1O.[Cu+]
InChIInChI=1S/C9H7NO3.C8H7BrO3.CN.Cu/c1-10-7-5-6(9(12)13-2)3-4-8(7)11;1-12-8(11)5-2-3-7(10)6(9)4-5;1-2;/h3-5,11H,2H3;2-4,10H,1H3;;/q;;-1;+1
InChIKeyJLHMARVCQOBLQM-UHFFFAOYSA-N
XLogP3.76
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.77
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 3-hydroxy-4-isocyanobenzoate
CID 59429146
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
methyl 3-deuterio-4-fluoro-5-isocyanobenzoate
CID 58082083
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 4-[[(3-bromo-4-hydroxybenzoyl)hydrazinylidene]methyl]benzoate
CID 4207457
methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
CID 63044845
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate
CID 159332572
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate
CID 160874727

Frequently Asked Questions

What is the IUPAC name of copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide?
The IUPAC name of copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide (CID 163834215) is copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide.
What is the SMILES notation for copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide?
The canonical SMILES for copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide is COC(=O)c1ccc(O)c(Br)c1.[C-]#N.[C-]#[N+]c1cc(C(=O)OC)ccc1O.[Cu+].
What is the InChIKey of copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide?
The InChIKey is JLHMARVCQOBLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3.C8H7BrO3.CN.Cu/c1-10-7-5-6(9(12)13-2)3-4-8(7)11;1-12-8(11)5-2-3-7(10)6(9)4-5;1-2;/h3-5,11H,2H3;2-4,10H,1H3;;/q;;-1;+1.
What are the key properties of copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide?
copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide has a molecular weight of 497.77 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide is sourced from PubChem (CID 163834215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).