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

C14H15NO7 — CID 68512960

IUPAC5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(CC2C(=O)OC(C)(C)OC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO7/c1-14(2)21-12(16)9(13(17)22-14)6-8-4-5-10(15(18)19)11(7-8)20-3/h4-5,7,9H,6H2,1-3H3
InChIKeyZXXGSEBSPZZIBS-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.60
Rot. Bonds4

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

5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 68512960) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is 5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID68512960
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(CC2C(=O)OC(C)(C)OC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO7/c1-14(2)21-12(16)9(13(17)22-14)6-8-4-5-10(15(18)19)11(7-8)20-3/h4-5,7,9H,6H2,1-3H3
InChIKeyZXXGSEBSPZZIBS-UHFFFAOYSA-N
XLogP1.60
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10334619
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11267232
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine
CID 63676496
5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione
CID 11189584
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 68512960) is 5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc(CC2C(=O)OC(C)(C)OC2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ZXXGSEBSPZZIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7/c1-14(2)21-12(16)9(13(17)22-14)6-8-4-5-10(15(18)19)11(7-8)20-3/h4-5,7,9H,6H2,1-3H3.
What are the key properties of 5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 309.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 68512960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).