1-amino-1-diazo-5-methylhexan-2-one

C7H13N3O — CID 139783844

IUPAC1-amino-1-diazo-5-methylhexan-2-one
SMILESCC(C)CCC(=O)C(N)=[N+]=[N-]
InChIInChI=1S/C7H13N3O/c1-5(2)3-4-6(11)7(8)10-9/h5H,3-4,8H2,1-2H3
InChIKeyLAOATDUSROTWET-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.58
Rot. Bonds4

About 1-amino-1-diazo-5-methylhexan-2-one

1-amino-1-diazo-5-methylhexan-2-one (PubChem CID 139783844) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-amino-1-diazo-5-methylhexan-2-one.

Molecular Properties

Compound Name1-amino-1-diazo-5-methylhexan-2-one
PubChem CID139783844
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name1-amino-1-diazo-5-methylhexan-2-one
SMILESCC(C)CCC(=O)C(N)=[N+]=[N-]
InChIInChI=1S/C7H13N3O/c1-5(2)3-4-6(11)7(8)10-9/h5H,3-4,8H2,1-2H3
InChIKeyLAOATDUSROTWET-UHFFFAOYSA-N
XLogP0.58
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

copper(1+);4-methylpentanoate
CID 159345928
7-diazo-3-methyloctane-2,6-dione
CID 158775362
propan-2-yl 5-methyl-2-oxohexanoate
CID 18370667
ethyl 6-methyl-2,3-dioxoheptanoate
CID 71339564
2,8-dimethyl-4-methylidenenonan-5-one
CID 121008739
N-(1-amino-1-oxopropan-2-yl)-4-methylpentanamide
CID 88911666
2-diazo-5-methyl-3-oxohexanoyl chloride
CID 142668242
2-amino-2,6-dimethylheptan-3-one
CID 116560063
4,7-dimethyloctanamide
CID 16638041
2-amino-7-methyloctan-4-one
CID 116555796
1-bromo-7-methyloctan-4-one
CID 106798810
magnesium;hydride;4-methylpentanoic acid
CID 174689724

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-diazo-5-methylhexan-2-one?
The IUPAC name of 1-amino-1-diazo-5-methylhexan-2-one (CID 139783844) is 1-amino-1-diazo-5-methylhexan-2-one.
What is the SMILES notation for 1-amino-1-diazo-5-methylhexan-2-one?
The canonical SMILES for 1-amino-1-diazo-5-methylhexan-2-one is CC(C)CCC(=O)C(N)=[N+]=[N-].
What is the InChIKey of 1-amino-1-diazo-5-methylhexan-2-one?
The InChIKey is LAOATDUSROTWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-5(2)3-4-6(11)7(8)10-9/h5H,3-4,8H2,1-2H3.
What are the key properties of 1-amino-1-diazo-5-methylhexan-2-one?
1-amino-1-diazo-5-methylhexan-2-one has a molecular weight of 155.20 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-diazo-5-methylhexan-2-one is sourced from PubChem (CID 139783844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).