4-imino-3,3-dimethylpentan-2-one

C7H13NO — CID 118001965

IUPAC4-imino-3,3-dimethylpentan-2-one
SMILES[H]/N=C(\C)C(C)(C)C(C)=O
InChIInChI=1S/C7H13NO/c1-5(8)7(3,4)6(2)9/h8H,1-4H3/b8-5+
InChIKeyMYQZBXPTFJRPBI-VMPITWQZSA-N
MW127.19 g/mol
LogP1.64
Rot. Bonds2

About 4-imino-3,3-dimethylpentan-2-one

4-imino-3,3-dimethylpentan-2-one (PubChem CID 118001965) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 4-imino-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name4-imino-3,3-dimethylpentan-2-one
PubChem CID118001965
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name4-imino-3,3-dimethylpentan-2-one
SMILES[H]/N=C(\C)C(C)(C)C(C)=O
InChIInChI=1S/C7H13NO/c1-5(8)7(3,4)6(2)9/h8H,1-4H3/b8-5+
InChIKeyMYQZBXPTFJRPBI-VMPITWQZSA-N
XLogP1.64
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;3,3-dimethylbutan-2-imine;hydrofluoride
CID 144859104
3-imino-2-methylbutane-2-thiol
CID 135392090
CID 58312499
CID 58312499
4,4,4-trifluoro-3,3-dimethylbutan-2-imine
CID 90693772
3,3,5,5-tetramethylhexan-2-imine
CID 139333872
tris(2,2-dimethyl-3-oxobutanoate);gold(3+)
CID 23206789
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
copper;2-iminoacetate;zirconium;acetate
CID 175014404
3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone
CID 132574868
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
CID 158035989
CID 158035989
3-butyl-3-methylheptan-2-imine
CID 12754208

Frequently Asked Questions

What is the IUPAC name of 4-imino-3,3-dimethylpentan-2-one?
The IUPAC name of 4-imino-3,3-dimethylpentan-2-one (CID 118001965) is 4-imino-3,3-dimethylpentan-2-one.
What is the SMILES notation for 4-imino-3,3-dimethylpentan-2-one?
The canonical SMILES for 4-imino-3,3-dimethylpentan-2-one is [H]/N=C(\C)C(C)(C)C(C)=O.
What is the InChIKey of 4-imino-3,3-dimethylpentan-2-one?
The InChIKey is MYQZBXPTFJRPBI-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO/c1-5(8)7(3,4)6(2)9/h8H,1-4H3/b8-5+.
What are the key properties of 4-imino-3,3-dimethylpentan-2-one?
4-imino-3,3-dimethylpentan-2-one has a molecular weight of 127.19 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-3,3-dimethylpentan-2-one is sourced from PubChem (CID 118001965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).