[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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Related Compounds

3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine
CID 66655554
(1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 102020077
oxolan-2-ylmethyl 6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312542
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
CID 86343058
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488
2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate
CID 170685923
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
CID 23961714
methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 90018907

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).