copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate

C14H18CuN4O14 — CID 139200216

IUPACcopper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate
SMILESO.O.O=C(O)c1ccc(CO)nc1.O=C(O)c1ccc(CO)nc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/2C7H7NO3.Cu.2NO3.2H2O/c2*9-4-6-2-1-5(3-8-6)7(10)11;;2*2-1(3)4;;/h2*1-3,9H,4H2,(H,10,11);;;;2*1H2/q;;+2;2*-1;;
InChIKeyAMHQZDSTFIIGPV-UHFFFAOYSA-N
MW529.86 g/mol
LogP-1.59
Rot. Bonds4

About copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate

copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate (PubChem CID 139200216) has the molecular formula C14H18CuN4O14 and a molecular weight of 529.86 g/mol. Its IUPAC name is copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate.

Molecular Properties

Compound Namecopper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate
PubChem CID139200216
Molecular FormulaC14H18CuN4O14
Molecular Weight529.86 g/mol
Exact Mass529.01
IUPAC Namecopper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate
SMILESO.O.O=C(O)c1ccc(CO)nc1.O=C(O)c1ccc(CO)nc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/2C7H7NO3.Cu.2NO3.2H2O/c2*9-4-6-2-1-5(3-8-6)7(10)11;;2*2-1(3)4;;/h2*1-3,9H,4H2,(H,10,11);;;;2*1H2/q;;+2;2*-1;;
InChIKeyAMHQZDSTFIIGPV-UHFFFAOYSA-N
XLogP-1.59
TPSA336.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.86
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(Hydroxymethyl)pyridine-3-carboxylic acid
CID 14722130
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cuprabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594095
Nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate
CID 139043794
Bis(dimethylammonium) bis(pyridine-2,5-dicarboxylato)copper(II)
CID 139070969
Bis(pyridine-2-carboxylato-5-carboxylic acid-N,O)-bis(N,N-dimethylformamide-O)-zinc(II)
CID 139146694
Carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate
CID 139197177
Copper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate
CID 139200215
Dioxidanium;bis(3-carboxypyridine-2-carboxylate);cobalt(2+)
CID 168307605
Diaquabis(pyridine-2,5-dicarboxylato)cobalt(II)
CID 168308589
Tetraoxidanium;nickel(2+);pyridine-2,5-dicarboxylate;dihydrate
CID 168308666
Diaquabis(pyridine-2,3-dicarboxylato)copper(II)
CID 168308966
Tetraaqua(2,2'-bipyridine-5,5'-dicarboxylato)iron(II) dihydrate
CID 168309098

Frequently Asked Questions

What is the IUPAC name of copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate?
The IUPAC name of copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate (CID 139200216) is copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate.
What is the SMILES notation for copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate?
The canonical SMILES for copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate is O.O.O=C(O)c1ccc(CO)nc1.O=C(O)c1ccc(CO)nc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].
What is the InChIKey of copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate?
The InChIKey is AMHQZDSTFIIGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO3.Cu.2NO3.2H2O/c2*9-4-6-2-1-5(3-8-6)7(10)11;;2*2-1(3)4;;/h2*1-3,9H,4H2,(H,10,11);;;;2*1H2/q;;+2;2*-1;;.
What are the key properties of copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate?
copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate has a molecular weight of 529.86 g/mol, XLogP of -1.59, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate is sourced from PubChem (CID 139200216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).