2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione

C15H15NO6 — CID 24807027

IUPAC2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C/C=C/c2ccccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C15H15NO6/c1-15(2)21-13(17)11(14(18)22-15)8-5-7-10-6-3-4-9-12(10)16(19)20/h3-7,9,11H,8H2,1-2H3/b7-5+
InChIKeyJNBRJMYEMGTKHN-FNORWQNLSA-N
MW305.29 g/mol
LogP2.45
Rot. Bonds4

About 2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione (PubChem CID 24807027) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione
PubChem CID24807027
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C/C=C/c2ccccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C15H15NO6/c1-15(2)21-13(17)11(14(18)22-15)8-5-7-10-6-3-4-9-12(10)16(19)20/h3-7,9,11H,8H2,1-2H3/b7-5+
InChIKeyJNBRJMYEMGTKHN-FNORWQNLSA-N
XLogP2.45
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
2-methyl-2-[2-(2-nitrophenyl)ethenyl]-1,3-dioxolane
CID 67020081
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
CID 15736812
(3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium
CID 7445086
N-methyl-1-(2-nitrophenyl)methanimine oxide
CID 6193987
dimethyl-[2-[methyl-[(E)-3-(2-nitrophenyl)prop-2-enyl]azaniumyl]ethyl]azanium
CID 2245026
[3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120781054
2-[(E)-2-(2-nitrophenyl)ethenyl]oxirane
CID 11819867
(3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one
CID 15415733
(E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine
CID 782786
N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine
CID 21188853

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione (CID 24807027) is 2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C/C=C/c2ccccc2[N+](=O)[O-])C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione?
The InChIKey is JNBRJMYEMGTKHN-FNORWQNLSA-N. The full InChI is InChI=1S/C15H15NO6/c1-15(2)21-13(17)11(14(18)22-15)8-5-7-10-6-3-4-9-12(10)16(19)20/h3-7,9,11H,8H2,1-2H3/b7-5+.
What are the key properties of 2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione has a molecular weight of 305.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 24807027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).