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

C16H21NO6 — CID 177109460

IUPAC[2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1COC(c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C16H21NO6/c1-4-16(2,3)15(18)22-10-11-9-21-14(23-11)12-7-5-6-8-13(12)17(19)20/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyCZSLLOIHCWLBAQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.99
Rot. Bonds6

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

[2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate (PubChem CID 177109460) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate
PubChem CID177109460
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name[2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1COC(c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C16H21NO6/c1-4-16(2,3)15(18)22-10-11-9-21-14(23-11)12-7-5-6-8-13(12)17(19)20/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyCZSLLOIHCWLBAQ-UHFFFAOYSA-N
XLogP2.99
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate (CID 177109460) is [2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1COC(c2ccccc2[N+](=O)[O-])O1.
What is the InChIKey of [2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate?
The InChIKey is CZSLLOIHCWLBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-16(2,3)15(18)22-10-11-9-21-14(23-11)12-7-5-6-8-13(12)17(19)20/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of [2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate?
[2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate has a molecular weight of 323.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 177109460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).