2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane

C11H13NO4 — CID 14086865

IUPAC2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
SMILESCC1(Cc2ccc([N+](=O)[O-])cc2)OCCO1
InChIInChI=1S/C11H13NO4/c1-11(15-6-7-16-11)8-9-2-4-10(5-3-9)12(13)14/h2-5H,6-8H2,1H3
InChIKeyZIWWJEGJXFHBEC-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.90
Rot. Bonds3

About 2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane

2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane (PubChem CID 14086865) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
PubChem CID14086865
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
SMILESCC1(Cc2ccc([N+](=O)[O-])cc2)OCCO1
InChIInChI=1S/C11H13NO4/c1-11(15-6-7-16-11)8-9-2-4-10(5-3-9)12(13)14/h2-5H,6-8H2,1H3
InChIKeyZIWWJEGJXFHBEC-UHFFFAOYSA-N
XLogP1.90
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.90
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

1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium
CID 22355119
(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
CID 21253089
4,4-dimethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65420529
chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane
CID 143933657
2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol
CID 10978132
azane;1-ethyl-4-nitrobenzene
CID 19043225
(1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 125487096
1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 65421598
2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone
CID 154559005
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
2-[(4-nitrophenyl)methyl]-1,3-dihydroinden-2-amine
CID 65421595
3-methyl-1-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 65420076

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane?
The IUPAC name of 2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane (CID 14086865) is 2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane.
What is the SMILES notation for 2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane?
The canonical SMILES for 2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane is CC1(Cc2ccc([N+](=O)[O-])cc2)OCCO1.
What is the InChIKey of 2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane?
The InChIKey is ZIWWJEGJXFHBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-11(15-6-7-16-11)8-9-2-4-10(5-3-9)12(13)14/h2-5H,6-8H2,1H3.
What are the key properties of 2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane?
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane has a molecular weight of 223.23 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane is sourced from PubChem (CID 14086865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).