(3S)-7-amino-3-(methylideneamino)heptan-2-one

C8H16N2O — CID 89426095

IUPAC(3S)-7-amino-3-(methylideneamino)heptan-2-one
SMILESC=N[C@@H](CCCCN)C(C)=O
InChIInChI=1S/C8H16N2O/c1-7(11)8(10-2)5-3-4-6-9/h8H,2-6,9H2,1H3/t8-/m0/s1
InChIKeyQGKWPQULWPIFGM-QMMMGPOBSA-N
MW156.23 g/mol
LogP0.77
Rot. Bonds6

About (3S)-7-amino-3-(methylideneamino)heptan-2-one

(3S)-7-amino-3-(methylideneamino)heptan-2-one (PubChem CID 89426095) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is (3S)-7-amino-3-(methylideneamino)heptan-2-one.

Molecular Properties

Compound Name(3S)-7-amino-3-(methylideneamino)heptan-2-one
PubChem CID89426095
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name(3S)-7-amino-3-(methylideneamino)heptan-2-one
SMILESC=N[C@@H](CCCCN)C(C)=O
InChIInChI=1S/C8H16N2O/c1-7(11)8(10-2)5-3-4-6-9/h8H,2-6,9H2,1H3/t8-/m0/s1
InChIKeyQGKWPQULWPIFGM-QMMMGPOBSA-N
XLogP0.77
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-(methylideneamino)heptan-2-one?
The IUPAC name of (3S)-7-amino-3-(methylideneamino)heptan-2-one (CID 89426095) is (3S)-7-amino-3-(methylideneamino)heptan-2-one.
What is the SMILES notation for (3S)-7-amino-3-(methylideneamino)heptan-2-one?
The canonical SMILES for (3S)-7-amino-3-(methylideneamino)heptan-2-one is C=N[C@@H](CCCCN)C(C)=O.
What is the InChIKey of (3S)-7-amino-3-(methylideneamino)heptan-2-one?
The InChIKey is QGKWPQULWPIFGM-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16N2O/c1-7(11)8(10-2)5-3-4-6-9/h8H,2-6,9H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-7-amino-3-(methylideneamino)heptan-2-one?
(3S)-7-amino-3-(methylideneamino)heptan-2-one has a molecular weight of 156.23 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-3-(methylideneamino)heptan-2-one is sourced from PubChem (CID 89426095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).