(2S)-2-(methylideneamino)hexan-3-one

C7H13NO — CID 87514811

IUPAC(2S)-2-(methylideneamino)hexan-3-one
SMILESC=N[C@@H](C)C(=O)CCC
InChIInChI=1S/C7H13NO/c1-4-5-7(9)6(2)8-3/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyBMJYNRRMRSAWDJ-LURJTMIESA-N
MW127.19 g/mol
LogP1.44
Rot. Bonds4

About (2S)-2-(methylideneamino)hexan-3-one

(2S)-2-(methylideneamino)hexan-3-one (PubChem CID 87514811) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (2S)-2-(methylideneamino)hexan-3-one.

Molecular Properties

Compound Name(2S)-2-(methylideneamino)hexan-3-one
PubChem CID87514811
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(2S)-2-(methylideneamino)hexan-3-one
SMILESC=N[C@@H](C)C(=O)CCC
InChIInChI=1S/C7H13NO/c1-4-5-7(9)6(2)8-3/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyBMJYNRRMRSAWDJ-LURJTMIESA-N
XLogP1.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylideneamino)hexan-3-one?
The IUPAC name of (2S)-2-(methylideneamino)hexan-3-one (CID 87514811) is (2S)-2-(methylideneamino)hexan-3-one.
What is the SMILES notation for (2S)-2-(methylideneamino)hexan-3-one?
The canonical SMILES for (2S)-2-(methylideneamino)hexan-3-one is C=N[C@@H](C)C(=O)CCC.
What is the InChIKey of (2S)-2-(methylideneamino)hexan-3-one?
The InChIKey is BMJYNRRMRSAWDJ-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO/c1-4-5-7(9)6(2)8-3/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-(methylideneamino)hexan-3-one?
(2S)-2-(methylideneamino)hexan-3-one has a molecular weight of 127.19 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylideneamino)hexan-3-one is sourced from PubChem (CID 87514811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).