5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C10H14ClNO4 — CID 12657483

IUPAC5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(N)CCCCl)C(=O)O1
InChIInChI=1S/C10H14ClNO4/c1-10(2)15-8(13)7(9(14)16-10)6(12)4-3-5-11/h3-5,12H2,1-2H3
InChIKeyMXAMBQRSZWJVCP-UHFFFAOYSA-N
MW247.68 g/mol
LogP1.05
Rot. Bonds3

About 5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 12657483) has the molecular formula C10H14ClNO4 and a molecular weight of 247.68 g/mol. Its IUPAC name is 5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID12657483
Molecular FormulaC10H14ClNO4
Molecular Weight247.68 g/mol
Exact Mass247.06
IUPAC Name5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(N)CCCCl)C(=O)O1
InChIInChI=1S/C10H14ClNO4/c1-10(2)15-8(13)7(9(14)16-10)6(12)4-3-5-11/h3-5,12H2,1-2H3
InChIKeyMXAMBQRSZWJVCP-UHFFFAOYSA-N
XLogP1.05
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid
CID 140546317
5-(2-fluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54708039
5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 86234246
5-[bis(2-hydroxyethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 14783060
2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
CID 71405296
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione
CID 158355472
[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate
CID 98112632
5-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54749074
5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 44550174
[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate
CID 176729477
5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134115475

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 12657483) is 5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C(N)CCCCl)C(=O)O1.
What is the InChIKey of 5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MXAMBQRSZWJVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO4/c1-10(2)15-8(13)7(9(14)16-10)6(12)4-3-5-11/h3-5,12H2,1-2H3.
What are the key properties of 5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 247.68 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 12657483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).