3-aminoazepan-2-one;nickel

C6H12N2NiO — CID 88838711

IUPAC3-aminoazepan-2-one;nickel
SMILESNC1CCCCNC1=O.[Ni]
InChIInChI=1S/C6H12N2O.Ni/c7-5-3-1-2-4-8-6(5)9;/h5H,1-4,7H2,(H,8,9);
InChIKeyKOYMTYKIGCLLHY-UHFFFAOYSA-N
MW186.87 g/mol
LogP-0.39
Rot. Bonds

About 3-aminoazepan-2-one;nickel

3-aminoazepan-2-one;nickel (PubChem CID 88838711) has the molecular formula C6H12N2NiO and a molecular weight of 186.87 g/mol. Its IUPAC name is 3-aminoazepan-2-one;nickel.

Molecular Properties

Compound Name3-aminoazepan-2-one;nickel
PubChem CID88838711
Molecular FormulaC6H12N2NiO
Molecular Weight186.87 g/mol
Exact Mass186.03
IUPAC Name3-aminoazepan-2-one;nickel
SMILESNC1CCCCNC1=O.[Ni]
InChIInChI=1S/C6H12N2O.Ni/c7-5-3-1-2-4-8-6(5)9;/h5H,1-4,7H2,(H,8,9);
InChIKeyKOYMTYKIGCLLHY-UHFFFAOYSA-N
XLogP-0.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.87
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-aminoazepan-2-one;nickel?
The IUPAC name of 3-aminoazepan-2-one;nickel (CID 88838711) is 3-aminoazepan-2-one;nickel.
What is the SMILES notation for 3-aminoazepan-2-one;nickel?
The canonical SMILES for 3-aminoazepan-2-one;nickel is NC1CCCCNC1=O.[Ni].
What is the InChIKey of 3-aminoazepan-2-one;nickel?
The InChIKey is KOYMTYKIGCLLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.Ni/c7-5-3-1-2-4-8-6(5)9;/h5H,1-4,7H2,(H,8,9);.
What are the key properties of 3-aminoazepan-2-one;nickel?
3-aminoazepan-2-one;nickel has a molecular weight of 186.87 g/mol, XLogP of -0.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoazepan-2-one;nickel is sourced from PubChem (CID 88838711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).