4-chloro-3,5-diiminohexan-2-one

C6H9ClN2O — CID 123325188

IUPAC4-chloro-3,5-diiminohexan-2-one
SMILES[H]/N=C(\C)C(Cl)/C(=N/[H])C(C)=O
InChIInChI=1S/C6H9ClN2O/c1-3(8)5(7)6(9)4(2)10/h5,8-9H,1-2H3/b8-3+,9-6+
InChIKeyCLPFTOXFLDDCGW-WKALFTOFSA-N
MW160.60 g/mol
LogP1.24
Rot. Bonds3

About 4-chloro-3,5-diiminohexan-2-one

4-chloro-3,5-diiminohexan-2-one (PubChem CID 123325188) has the molecular formula C6H9ClN2O and a molecular weight of 160.60 g/mol. Its IUPAC name is 4-chloro-3,5-diiminohexan-2-one.

Molecular Properties

Compound Name4-chloro-3,5-diiminohexan-2-one
PubChem CID123325188
Molecular FormulaC6H9ClN2O
Molecular Weight160.60 g/mol
Exact Mass160.04
IUPAC Name4-chloro-3,5-diiminohexan-2-one
SMILES[H]/N=C(\C)C(Cl)/C(=N/[H])C(C)=O
InChIInChI=1S/C6H9ClN2O/c1-3(8)5(7)6(9)4(2)10/h5,8-9H,1-2H3/b8-3+,9-6+
InChIKeyCLPFTOXFLDDCGW-WKALFTOFSA-N
XLogP1.24
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-imino-4-methylhexan-2-one
CID 174544860
2-amino-3-iminobutanoyl chloride;hydrochloride
CID 88808185
3-amino-4-iminopentan-2-one
CID 143689653
2-imino-3-methylbutanoyl chloride
CID 142079723
3-methylbutan-2-imine
CID 20811318
4-imino-3-(methylamino)pentan-2-one
CID 54015151
(2-imino-4-oxopentan-3-yl)boronic acid
CID 123729384
3-ethyl-4-iminopentan-2-one
CID 90798974
3-iminobutan-2-one;hydrochloride
CID 91594122
ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)
CID 158288626
1-methylsulfanyl-1-methylsulfinylpropan-2-imine
CID 54502193
3-amino-2-iminobutanamide
CID 123991333

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-diiminohexan-2-one?
The IUPAC name of 4-chloro-3,5-diiminohexan-2-one (CID 123325188) is 4-chloro-3,5-diiminohexan-2-one.
What is the SMILES notation for 4-chloro-3,5-diiminohexan-2-one?
The canonical SMILES for 4-chloro-3,5-diiminohexan-2-one is [H]/N=C(\C)C(Cl)/C(=N/[H])C(C)=O.
What is the InChIKey of 4-chloro-3,5-diiminohexan-2-one?
The InChIKey is CLPFTOXFLDDCGW-WKALFTOFSA-N. The full InChI is InChI=1S/C6H9ClN2O/c1-3(8)5(7)6(9)4(2)10/h5,8-9H,1-2H3/b8-3+,9-6+.
What are the key properties of 4-chloro-3,5-diiminohexan-2-one?
4-chloro-3,5-diiminohexan-2-one has a molecular weight of 160.60 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-diiminohexan-2-one is sourced from PubChem (CID 123325188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).