azepan-2-one;2,6-diaminohexanoic acid

C12H25N3O3 — CID 22134500

IUPACazepan-2-one;2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.O=C1CCCCCN1
InChIInChI=1S/C6H14N2O2.C6H11NO/c7-4-2-1-3-5(8)6(9)10;8-6-4-2-1-3-5-7-6/h5H,1-4,7-8H2,(H,9,10);1-5H2,(H,7,8)
InChIKeyHWRPQMLHKKBTKH-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.20
Rot. Bonds5

About azepan-2-one;2,6-diaminohexanoic acid

azepan-2-one;2,6-diaminohexanoic acid (PubChem CID 22134500) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is azepan-2-one;2,6-diaminohexanoic acid.

Molecular Properties

Compound Nameazepan-2-one;2,6-diaminohexanoic acid
PubChem CID22134500
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Nameazepan-2-one;2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.O=C1CCCCCN1
InChIInChI=1S/C6H14N2O2.C6H11NO/c7-4-2-1-3-5(8)6(9)10;8-6-4-2-1-3-5-7-6/h5H,1-4,7-8H2,(H,9,10);1-5H2,(H,7,8)
InChIKeyHWRPQMLHKKBTKH-UHFFFAOYSA-N
XLogP0.20
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione
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(2S)-2,6-diaminohexanoic acid;piperazine
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tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride
CID 10326246
2,6-diaminohexanoic acid;hydron;chloride
CID 53394783
(2S)-2,6-diaminohexanoic acid;hydron;dichloride
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CID 155890004

Frequently Asked Questions

What is the IUPAC name of azepan-2-one;2,6-diaminohexanoic acid?
The IUPAC name of azepan-2-one;2,6-diaminohexanoic acid (CID 22134500) is azepan-2-one;2,6-diaminohexanoic acid.
What is the SMILES notation for azepan-2-one;2,6-diaminohexanoic acid?
The canonical SMILES for azepan-2-one;2,6-diaminohexanoic acid is NCCCCC(N)C(=O)O.O=C1CCCCCN1.
What is the InChIKey of azepan-2-one;2,6-diaminohexanoic acid?
The InChIKey is HWRPQMLHKKBTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C6H11NO/c7-4-2-1-3-5(8)6(9)10;8-6-4-2-1-3-5-7-6/h5H,1-4,7-8H2,(H,9,10);1-5H2,(H,7,8).
What are the key properties of azepan-2-one;2,6-diaminohexanoic acid?
azepan-2-one;2,6-diaminohexanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;2,6-diaminohexanoic acid is sourced from PubChem (CID 22134500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).