5-aminoazepan-2-one

C6H12N2O — CID 59657951

IUPAC5-aminoazepan-2-one
SMILESNC1CCNC(=O)CC1
InChIInChI=1S/C6H12N2O/c7-5-1-2-6(9)8-4-3-5/h5H,1-4,7H2,(H,8,9)
InChIKeyLXBNYTBIHFKCEQ-UHFFFAOYSA-N
MW128.18 g/mol
LogP-0.39
Rot. Bonds

About 5-aminoazepan-2-one

5-aminoazepan-2-one (PubChem CID 59657951) has the molecular formula C6H12N2O and a molecular weight of 128.18 g/mol. Its IUPAC name is 5-aminoazepan-2-one.

Molecular Properties

Compound Name5-aminoazepan-2-one
PubChem CID59657951
Molecular FormulaC6H12N2O
Molecular Weight128.18 g/mol
Exact Mass128.09
IUPAC Name5-aminoazepan-2-one
SMILESNC1CCNC(=O)CC1
InChIInChI=1S/C6H12N2O/c7-5-1-2-6(9)8-4-3-5/h5H,1-4,7H2,(H,8,9)
InChIKeyLXBNYTBIHFKCEQ-UHFFFAOYSA-N
XLogP-0.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.18
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 5-aminoazepan-2-one?
The IUPAC name of 5-aminoazepan-2-one (CID 59657951) is 5-aminoazepan-2-one.
What is the SMILES notation for 5-aminoazepan-2-one?
The canonical SMILES for 5-aminoazepan-2-one is NC1CCNC(=O)CC1.
What is the InChIKey of 5-aminoazepan-2-one?
The InChIKey is LXBNYTBIHFKCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c7-5-1-2-6(9)8-4-3-5/h5H,1-4,7H2,(H,8,9).
What are the key properties of 5-aminoazepan-2-one?
5-aminoazepan-2-one has a molecular weight of 128.18 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 5-aminoazepan-2-one is sourced from PubChem (CID 59657951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).