bis(isoquinoline-3-carboxylate);methanol;nickel(2+)

C22H20N2NiO6 — CID 139059291

IUPACbis(isoquinoline-3-carboxylate);methanol;nickel(2+)
SMILESCO.CO.O=C([O-])c1cc2ccccc2cn1.O=C([O-])c1cc2ccccc2cn1.[Ni+2]
InChIInChI=1S/2C10H7NO2.2CH4O.Ni/c2*12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;2*1-2;/h2*1-6H,(H,12,13);2*2H,1H3;/q;;;;+2/p-2
InChIKeyXAPKHZBYGRIRBC-UHFFFAOYSA-L
MW467.10 g/mol
LogP0.41
Rot. Bonds2

About bis(isoquinoline-3-carboxylate);methanol;nickel(2+)

bis(isoquinoline-3-carboxylate);methanol;nickel(2+) (PubChem CID 139059291) has the molecular formula C22H20N2NiO6 and a molecular weight of 467.10 g/mol. Its IUPAC name is bis(isoquinoline-3-carboxylate);methanol;nickel(2+).

Molecular Properties

Compound Namebis(isoquinoline-3-carboxylate);methanol;nickel(2+)
PubChem CID139059291
Molecular FormulaC22H20N2NiO6
Molecular Weight467.10 g/mol
Exact Mass466.07
IUPAC Namebis(isoquinoline-3-carboxylate);methanol;nickel(2+)
SMILESCO.CO.O=C([O-])c1cc2ccccc2cn1.O=C([O-])c1cc2ccccc2cn1.[Ni+2]
InChIInChI=1S/2C10H7NO2.2CH4O.Ni/c2*12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;2*1-2;/h2*1-6H,(H,12,13);2*2H,1H3;/q;;;;+2/p-2
InChIKeyXAPKHZBYGRIRBC-UHFFFAOYSA-L
XLogP0.41
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.10
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Isoquinoline-3-carboxylic acid
CID 124656
3-Isoquinolinecarboxylic acid hydrate
CID 2736704
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
5-(2-Methylquinolin-4-yl)pyridine-2-carboxylic acid
CID 137636092
5-Quinolin-4-ylpyridine-2-carboxylic acid
CID 137646309
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
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9-plumbabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594208
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238

Frequently Asked Questions

What is the IUPAC name of bis(isoquinoline-3-carboxylate);methanol;nickel(2+)?
The IUPAC name of bis(isoquinoline-3-carboxylate);methanol;nickel(2+) (CID 139059291) is bis(isoquinoline-3-carboxylate);methanol;nickel(2+).
What is the SMILES notation for bis(isoquinoline-3-carboxylate);methanol;nickel(2+)?
The canonical SMILES for bis(isoquinoline-3-carboxylate);methanol;nickel(2+) is CO.CO.O=C([O-])c1cc2ccccc2cn1.O=C([O-])c1cc2ccccc2cn1.[Ni+2].
What is the InChIKey of bis(isoquinoline-3-carboxylate);methanol;nickel(2+)?
The InChIKey is XAPKHZBYGRIRBC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H7NO2.2CH4O.Ni/c2*12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;2*1-2;/h2*1-6H,(H,12,13);2*2H,1H3;/q;;;;+2/p-2.
What are the key properties of bis(isoquinoline-3-carboxylate);methanol;nickel(2+)?
bis(isoquinoline-3-carboxylate);methanol;nickel(2+) has a molecular weight of 467.10 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(isoquinoline-3-carboxylate);methanol;nickel(2+) is sourced from PubChem (CID 139059291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).