methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate

C12H13NO6 — CID 175000233

IUPACmethyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](C)O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c1-7-18-10(11(19-7)12(14)17-2)8-5-3-4-6-9(8)13(15)16/h3-7,10-11H,1-2H3/t7-,10-,11-/m1/s1
InChIKeyXPRREVLGOYVUEZ-AVPPRXQKSA-N
MW267.24 g/mol
LogP1.57
Rot. Bonds3

About methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate

methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate (PubChem CID 175000233) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
PubChem CID175000233
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Namemethyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](C)O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c1-7-18-10(11(19-7)12(14)17-2)8-5-3-4-6-9(8)13(15)16/h3-7,10-11H,1-2H3/t7-,10-,11-/m1/s1
InChIKeyXPRREVLGOYVUEZ-AVPPRXQKSA-N
XLogP1.57
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.57
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

methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 90018907
methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151823
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488
dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
CID 100891322
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
methyl (4R,5S)-5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 175903126
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
methyl (6R,8R,9S)-9-methyl-6-(2-nitrophenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11881686
2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 151291295

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate (CID 175000233) is methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1O[C@H](C)O[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is XPRREVLGOYVUEZ-AVPPRXQKSA-N. The full InChI is InChI=1S/C12H13NO6/c1-7-18-10(11(19-7)12(14)17-2)8-5-3-4-6-9(8)13(15)16/h3-7,10-11H,1-2H3/t7-,10-,11-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate?
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 267.24 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 175000233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).