methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate

C21H18N2O10 — CID 101139220

IUPACmethyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1-c1cc([N+](=O)[O-])ccc1C(=O)O[C@@H]1C(=O)OCC1(C)C
InChIInChI=1S/C21H18N2O10/c1-21(2)10-32-20(26)17(21)33-19(25)14-7-5-12(23(29)30)9-16(14)15-8-11(22(27)28)4-6-13(15)18(24)31-3/h4-9,17H,10H2,1-3H3/t17-/m1/s1
InChIKeyHPRZAHIYRQLUQH-QGZVFWFLSA-N
MW458.38 g/mol
LogP3.07
Rot. Bonds6

About methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate

methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate (PubChem CID 101139220) has the molecular formula C21H18N2O10 and a molecular weight of 458.38 g/mol. Its IUPAC name is methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate
PubChem CID101139220
Molecular FormulaC21H18N2O10
Molecular Weight458.38 g/mol
Exact Mass458.10
IUPAC Namemethyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1-c1cc([N+](=O)[O-])ccc1C(=O)O[C@@H]1C(=O)OCC1(C)C
InChIInChI=1S/C21H18N2O10/c1-21(2)10-32-20(26)17(21)33-19(25)14-7-5-12(23(29)30)9-16(14)15-8-11(22(27)28)4-6-13(15)18(24)31-3/h4-9,17H,10H2,1-3H3/t17-/m1/s1
InChIKeyHPRZAHIYRQLUQH-QGZVFWFLSA-N
XLogP3.07
TPSA165.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate with MolForge

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Related Compounds

methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate
CID 12508154
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 5-nitro-2-(oxiran-2-yl)benzoate
CID 10900226
methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374
methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate
CID 150029408
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168702197
methyl 2-(2-diazoacetyl)-5-nitrobenzoate
CID 71430430
methyl 2-methyl-7-nitro-9-oxofluorene-4-carboxylate
CID 20683573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate?
The IUPAC name of methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate (CID 101139220) is methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate.
What is the SMILES notation for methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate?
The canonical SMILES for methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1-c1cc([N+](=O)[O-])ccc1C(=O)O[C@@H]1C(=O)OCC1(C)C.
What is the InChIKey of methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate?
The InChIKey is HPRZAHIYRQLUQH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18N2O10/c1-21(2)10-32-20(26)17(21)33-19(25)14-7-5-12(23(29)30)9-16(14)15-8-11(22(27)28)4-6-13(15)18(24)31-3/h4-9,17H,10H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate?
methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate has a molecular weight of 458.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate is sourced from PubChem (CID 101139220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).