4-[(3-nitrophenyl)methyl]-1,3-dioxolane

C10H11NO4 — CID 54218726

IUPAC4-[(3-nitrophenyl)methyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1cccc(CC2COCO2)c1
InChIInChI=1S/C10H11NO4/c12-11(13)9-3-1-2-8(4-9)5-10-6-14-7-15-10/h1-4,10H,5-7H2
InChIKeyIJMAQEBITOJEPG-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.51
Rot. Bonds3

About 4-[(3-nitrophenyl)methyl]-1,3-dioxolane

4-[(3-nitrophenyl)methyl]-1,3-dioxolane (PubChem CID 54218726) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methyl]-1,3-dioxolane.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methyl]-1,3-dioxolane
PubChem CID54218726
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name4-[(3-nitrophenyl)methyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1cccc(CC2COCO2)c1
InChIInChI=1S/C10H11NO4/c12-11(13)9-3-1-2-8(4-9)5-10-6-14-7-15-10/h1-4,10H,5-7H2
InChIKeyIJMAQEBITOJEPG-UHFFFAOYSA-N
XLogP1.51
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
(4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane
CID 10803249
2-[(3-nitrophenyl)methyl]cyclopentan-1-amine
CID 61381561
sodium 2-(3-nitrophenyl)acetate
CID 20571503
[5-methyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81213298
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene
CID 59552253
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methyl]-1,3-dioxolane?
The IUPAC name of 4-[(3-nitrophenyl)methyl]-1,3-dioxolane (CID 54218726) is 4-[(3-nitrophenyl)methyl]-1,3-dioxolane.
What is the SMILES notation for 4-[(3-nitrophenyl)methyl]-1,3-dioxolane?
The canonical SMILES for 4-[(3-nitrophenyl)methyl]-1,3-dioxolane is O=[N+]([O-])c1cccc(CC2COCO2)c1.
What is the InChIKey of 4-[(3-nitrophenyl)methyl]-1,3-dioxolane?
The InChIKey is IJMAQEBITOJEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c12-11(13)9-3-1-2-8(4-9)5-10-6-14-7-15-10/h1-4,10H,5-7H2.
What are the key properties of 4-[(3-nitrophenyl)methyl]-1,3-dioxolane?
4-[(3-nitrophenyl)methyl]-1,3-dioxolane has a molecular weight of 209.20 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methyl]-1,3-dioxolane is sourced from PubChem (CID 54218726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).