2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)

C32H30N6NiO6 — CID 139055982

IUPAC2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)
SMILESCc1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.[Ni+2]
InChIInChI=1S/C14H11N3O6.3C6H7N.Ni/c1-8-2-3-13(18)11(4-8)15-7-9-5-10(16(20)21)6-12(14(9)19)17(22)23;3*1-6-3-2-4-7-5-6;/h2-7,18-19H,1H3;3*2-5H,1H3;/q;;;;+2/p-2/b15-7+;;;;
InChIKeyHBVSAIVXKJFDRR-GIBVBMLNSA-L
MW653.32 g/mol
LogP5.88
Rot. Bonds4

About 2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)

2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+) (PubChem CID 139055982) has the molecular formula C32H30N6NiO6 and a molecular weight of 653.32 g/mol. Its IUPAC name is 2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+).

Molecular Properties

Compound Name2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)
PubChem CID139055982
Molecular FormulaC32H30N6NiO6
Molecular Weight653.32 g/mol
Exact Mass652.16
IUPAC Name2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)
SMILESCc1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.[Ni+2]
InChIInChI=1S/C14H11N3O6.3C6H7N.Ni/c1-8-2-3-13(18)11(4-8)15-7-9-5-10(16(20)21)6-12(14(9)19)17(22)23;3*1-6-3-2-4-7-5-6;/h2-7,18-19H,1H3;3*2-5H,1H3;/q;;;;+2/p-2/b15-7+;;;;
InChIKeyHBVSAIVXKJFDRR-GIBVBMLNSA-L
XLogP5.88
TPSA183.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.32
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate
CID 7067911
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
methanol;tetrakis(4-methyl-2-[(2-oxidophenyl)methylideneamino]phenolate);tetrakis(nickel(2+))
CID 139177480
2-[(2,4-dimethylphenyl)iminomethyl]-6-methyl-4-nitrophenol
CID 902425
4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
CID 7034126
4-nitro-2-(quinolin-8-yliminomethyl)phenolate
CID 2223529
3-methylpyridin-1-ium;2,4,6-trinitrophenolate
CID 121007043
N-(2-nitrophenyl)-1-pyridin-3-ylmethanimine
CID 19173128
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol
CID 44887172
4-methyl-2-nitrophenolate
CID 6989903

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)?
The IUPAC name of 2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+) (CID 139055982) is 2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+).
What is the SMILES notation for 2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)?
The canonical SMILES for 2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+) is Cc1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.[Ni+2].
What is the InChIKey of 2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)?
The InChIKey is HBVSAIVXKJFDRR-GIBVBMLNSA-L. The full InChI is InChI=1S/C14H11N3O6.3C6H7N.Ni/c1-8-2-3-13(18)11(4-8)15-7-9-5-10(16(20)21)6-12(14(9)19)17(22)23;3*1-6-3-2-4-7-5-6;/h2-7,18-19H,1H3;3*2-5H,1H3;/q;;;;+2/p-2/b15-7+;;;;.
What are the key properties of 2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)?
2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+) has a molecular weight of 653.32 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+) is sourced from PubChem (CID 139055982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).