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

C14H12ClNO7 — CID 168597756

IUPAC5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(Cl)cc(C=C2C(=O)OC(C)(C)OC2=O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO7/c1-6-9(15)5-7(11(17)10(6)16(20)21)4-8-12(18)22-14(2,3)23-13(8)19/h4-5,17H,1-3H3
InChIKeyPHOQSHRDNVBXDE-UHFFFAOYSA-N
MW341.70 g/mol
LogP2.48
Rot. Bonds2

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

5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168597756) has the molecular formula C14H12ClNO7 and a molecular weight of 341.70 g/mol. Its IUPAC name is 5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168597756
Molecular FormulaC14H12ClNO7
Molecular Weight341.70 g/mol
Exact Mass341.03
IUPAC Name5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(Cl)cc(C=C2C(=O)OC(C)(C)OC2=O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO7/c1-6-9(15)5-7(11(17)10(6)16(20)21)4-8-12(18)22-14(2,3)23-13(8)19/h4-5,17H,1-3H3
InChIKeyPHOQSHRDNVBXDE-UHFFFAOYSA-N
XLogP2.48
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.70
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598487
5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599567
5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598910
5-[(2,3-dichloro-6-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599588
5-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600345
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598901
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde
CID 7172106
5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597771
4-chloro-2,3-dimethyl-6-nitrophenol
CID 23238949
5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600178

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168597756) is 5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1c(Cl)cc(C=C2C(=O)OC(C)(C)OC2=O)c(O)c1[N+](=O)[O-].
What is the InChIKey of 5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PHOQSHRDNVBXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO7/c1-6-9(15)5-7(11(17)10(6)16(20)21)4-8-12(18)22-14(2,3)23-13(8)19/h4-5,17H,1-3H3.
What are the key properties of 5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 341.70 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168597756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).