5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H14ClNO4 — CID 168511606

IUPAC5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(Cl)ccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H14ClNO4/c1-8-6-9(15)4-5-11(8)16-7-10-12(17)19-14(2,3)20-13(10)18/h4-7,16H,1-3H3
InChIKeyAHHCRBKWOAHUIA-UHFFFAOYSA-N
MW295.72 g/mol
LogP2.78
Rot. Bonds2

About 5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168511606) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is 5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168511606
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(Cl)ccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H14ClNO4/c1-8-6-9(15)4-5-11(8)16-7-10-12(17)19-14(2,3)20-13(10)18/h4-7,16H,1-3H3
InChIKeyAHHCRBKWOAHUIA-UHFFFAOYSA-N
XLogP2.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168511606) is 5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1cc(Cl)ccc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is AHHCRBKWOAHUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-8-6-9(15)4-5-11(8)16-7-10-12(17)19-14(2,3)20-13(10)18/h4-7,16H,1-3H3.
What are the key properties of 5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 295.72 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168511606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).