3-amino-5,6-bis(methylimino)hexan-2-one

C8H15N3O — CID 123186515

IUPAC3-amino-5,6-bis(methylimino)hexan-2-one
SMILESC/N=C(\C=N\C)CC(N)C(C)=O
InChIInChI=1S/C8H15N3O/c1-6(12)8(9)4-7(11-3)5-10-2/h5,8H,4,9H2,1-3H3/b10-5+,11-7-
InChIKeyGJEGCOMQRJKFMM-OGDGOULISA-N
MW169.23 g/mol
LogP0.06
Rot. Bonds4

About 3-amino-5,6-bis(methylimino)hexan-2-one

3-amino-5,6-bis(methylimino)hexan-2-one (PubChem CID 123186515) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 3-amino-5,6-bis(methylimino)hexan-2-one.

Molecular Properties

Compound Name3-amino-5,6-bis(methylimino)hexan-2-one
PubChem CID123186515
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name3-amino-5,6-bis(methylimino)hexan-2-one
SMILESC/N=C(\C=N\C)CC(N)C(C)=O
InChIInChI=1S/C8H15N3O/c1-6(12)8(9)4-7(11-3)5-10-2/h5,8H,4,9H2,1-3H3/b10-5+,11-7-
InChIKeyGJEGCOMQRJKFMM-OGDGOULISA-N
XLogP0.06
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-2,3,5,6-tetrahydroazepin-4-one
CID 57096534
5-amino-2-methyl-4,5-dihydro-2H-pyridin-3-one
CID 91136729
3-Amino-7-iminoheptan-2-one
CID 117791277
3-Amino-6-(propan-2-ylideneamino)hexan-2-one
CID 123211828
3-Amino-6-ethylimino-5-iminohexan-2-one
CID 123531158
4-Amino-2-iminoheptan-3-one
CID 123787114
3-Amino-1,6-diiminohexan-2-one
CID 140346678
(3R)-3-amino-6-iminohexan-2-one
CID 156328354
(3R)-6-imino-3-(methylamino)hexan-2-one
CID 156328355
3-(Methylamino)-6-methyliminohexan-2-one
CID 156446173
2-aminopentan-3-one;N-methylpentan-3-imine
CID 159010839
(3S)-3-amino-7-methyliminoheptan-2-one
CID 169913211

Frequently Asked Questions

What is the IUPAC name of 3-amino-5,6-bis(methylimino)hexan-2-one?
The IUPAC name of 3-amino-5,6-bis(methylimino)hexan-2-one (CID 123186515) is 3-amino-5,6-bis(methylimino)hexan-2-one.
What is the SMILES notation for 3-amino-5,6-bis(methylimino)hexan-2-one?
The canonical SMILES for 3-amino-5,6-bis(methylimino)hexan-2-one is C/N=C(\C=N\C)CC(N)C(C)=O.
What is the InChIKey of 3-amino-5,6-bis(methylimino)hexan-2-one?
The InChIKey is GJEGCOMQRJKFMM-OGDGOULISA-N. The full InChI is InChI=1S/C8H15N3O/c1-6(12)8(9)4-7(11-3)5-10-2/h5,8H,4,9H2,1-3H3/b10-5+,11-7-.
What are the key properties of 3-amino-5,6-bis(methylimino)hexan-2-one?
3-amino-5,6-bis(methylimino)hexan-2-one has a molecular weight of 169.23 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,6-bis(methylimino)hexan-2-one is sourced from PubChem (CID 123186515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).