1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium

C15H15N2O4+ — CID 22355119

IUPAC1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccc(CC2([n+]3ccccc3)OCCO2)cc1
InChIInChI=1S/C15H15N2O4/c18-17(19)14-6-4-13(5-7-14)12-15(20-10-11-21-15)16-8-2-1-3-9-16/h1-9H,10-12H2/q+1
InChIKeyVKFRRTBKLNBFQL-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.78
Rot. Bonds4

About 1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium

1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium (PubChem CID 22355119) has the molecular formula C15H15N2O4+ and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium
PubChem CID22355119
Molecular FormulaC15H15N2O4+
Molecular Weight287.30 g/mol
Exact Mass287.10
IUPAC Name1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccc(CC2([n+]3ccccc3)OCCO2)cc1
InChIInChI=1S/C15H15N2O4/c18-17(19)14-6-4-13(5-7-14)12-15(20-10-11-21-15)16-8-2-1-3-9-16/h1-9H,10-12H2/q+1
InChIKeyVKFRRTBKLNBFQL-UHFFFAOYSA-N
XLogP1.78
TPSA65.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.78
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
4,4-dimethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65420529
chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane
CID 143933657
2-[(4-nitrophenyl)methyl]-1,3-dihydroinden-2-amine
CID 65421595
3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470096
azane;1-ethyl-4-nitrobenzene
CID 19043225
(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761877
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
(1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 125487096
(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
CID 21253089
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium?
The IUPAC name of 1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium (CID 22355119) is 1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium?
The canonical SMILES for 1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium is O=[N+]([O-])c1ccc(CC2([n+]3ccccc3)OCCO2)cc1.
What is the InChIKey of 1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium?
The InChIKey is VKFRRTBKLNBFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2O4/c18-17(19)14-6-4-13(5-7-14)12-15(20-10-11-21-15)16-8-2-1-3-9-16/h1-9H,10-12H2/q+1.
What are the key properties of 1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium?
1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium has a molecular weight of 287.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium is sourced from PubChem (CID 22355119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).