copper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate

C14H18CuN4O14 — CID 139200215

IUPACcopper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate
SMILESO.O.O=C(O)c1ccnc(CO)c1.O=C(O)c1ccnc(CO)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/2C7H7NO3.Cu.2NO3.2H2O/c2*9-4-6-3-5(7(10)11)1-2-8-6;;2*2-1(3)4;;/h2*1-3,9H,4H2,(H,10,11);;;;2*1H2/q;;+2;2*-1;;
InChIKeyNPTFMWLCRJHHLB-UHFFFAOYSA-N
MW529.86 g/mol
LogP-1.59
Rot. Bonds4

About copper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate

copper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate (PubChem CID 139200215) has the molecular formula C14H18CuN4O14 and a molecular weight of 529.86 g/mol. Its IUPAC name is copper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate.

Molecular Properties

Compound Namecopper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate
PubChem CID139200215
Molecular FormulaC14H18CuN4O14
Molecular Weight529.86 g/mol
Exact Mass529.01
IUPAC Namecopper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate
SMILESO.O.O=C(O)c1ccnc(CO)c1.O=C(O)c1ccnc(CO)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/2C7H7NO3.Cu.2NO3.2H2O/c2*9-4-6-3-5(7(10)11)1-2-8-6;;2*2-1(3)4;;/h2*1-3,9H,4H2,(H,10,11);;;;2*1H2/q;;+2;2*-1;;
InChIKeyNPTFMWLCRJHHLB-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

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
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cadmabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594096
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-zincabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594097
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-manganabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594098
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-ferrabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594099
[2-[3-Methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;platinum;pyridine-2-carboxylic acid
CID 91867209
Copper;bis(5-butylpyridine-2-carboxylate);methanol
CID 139058691
Copper;bis(4-carboxypyridine-2-carboxylate);dihydrate
CID 139064944
Dimethylammonium diaqua(pyridine-2,4-dicarboxylato-kappa^2^N,O^2^)cuprate(II)
CID 139078235
Bis(4-carboxypyridine-2-carboxylato-kappa^2^N,O^2^)copper(II) dimethyl sulfoxide disolvate
CID 139080451
CID 139154611
CID 139154611
Copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate
CID 139200216

Frequently Asked Questions

What is the IUPAC name of copper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate?
The IUPAC name of copper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate (CID 139200215) is copper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate.
What is the SMILES notation for copper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate?
The canonical SMILES for copper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate is O.O.O=C(O)c1ccnc(CO)c1.O=C(O)c1ccnc(CO)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].
What is the InChIKey of copper;bis(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate?
The InChIKey is NPTFMWLCRJHHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO3.Cu.2NO3.2H2O/c2*9-4-6-3-5(7(10)11)1-2-8-6;;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(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate?
copper;bis(2-(hydroxymethyl)pyridine-4-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(2-(hydroxymethyl)pyridine-4-carboxylic acid);dinitrate;dihydrate is sourced from PubChem (CID 139200215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).