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

C13H9Cl2NO6 — CID 168598487

IUPAC5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)O1
InChIInChI=1S/C13H9Cl2NO6/c1-13(2)21-11(17)7(12(18)22-13)3-6-4-10(16(19)20)9(15)5-8(6)14/h3-5H,1-2H3
InChIKeyAMYJFSAVVQMFLG-UHFFFAOYSA-N
MW346.12 g/mol
LogP3.12
Rot. Bonds2

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

5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598487) has the molecular formula C13H9Cl2NO6 and a molecular weight of 346.12 g/mol. Its IUPAC name is 5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598487
Molecular FormulaC13H9Cl2NO6
Molecular Weight346.12 g/mol
Exact Mass344.98
IUPAC Name5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)O1
InChIInChI=1S/C13H9Cl2NO6/c1-13(2)21-11(17)7(12(18)22-13)3-6-4-10(16(19)20)9(15)5-8(6)14/h3-5H,1-2H3
InChIKeyAMYJFSAVVQMFLG-UHFFFAOYSA-N
XLogP3.12
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599567
5-[(2,3-dichloro-6-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599588
5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597756
5-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600345
5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537827
5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54504748
5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598910
(5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873200
5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600178
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid
CID 59761965
(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 43068024
2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 168599265

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598487) is 5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)O1.
What is the InChIKey of 5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is AMYJFSAVVQMFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO6/c1-13(2)21-11(17)7(12(18)22-13)3-6-4-10(16(19)20)9(15)5-8(6)14/h3-5H,1-2H3.
What are the key properties of 5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 346.12 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).