bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate

C14H13NO8 — CID 87281888

IUPACbis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate
SMILESO=C(OCC1CO1)c1ccc(C(=O)OCC2CO2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO8/c16-13(22-6-9-4-20-9)8-1-2-11(12(3-8)15(18)19)14(17)23-7-10-5-21-10/h1-3,9-10H,4-7H2
InChIKeyDPSKVTZHJLUSAN-UHFFFAOYSA-N
MW323.26 g/mol
LogP0.71
Rot. Bonds7

About bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate

bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate (PubChem CID 87281888) has the molecular formula C14H13NO8 and a molecular weight of 323.26 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate
PubChem CID87281888
Molecular FormulaC14H13NO8
Molecular Weight323.26 g/mol
Exact Mass323.06
IUPAC Namebis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate
SMILESO=C(OCC1CO1)c1ccc(C(=O)OCC2CO2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO8/c16-13(22-6-9-4-20-9)8-1-2-11(12(3-8)15(18)19)14(17)23-7-10-5-21-10/h1-3,9-10H,4-7H2
InChIKeyDPSKVTZHJLUSAN-UHFFFAOYSA-N
XLogP0.71
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
CID 163240154
5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate
CID 134476833
oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
CID 60643030
[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate
CID 66663133
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678537

Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate?
The IUPAC name of bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate (CID 87281888) is bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate?
The canonical SMILES for bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate is O=C(OCC1CO1)c1ccc(C(=O)OCC2CO2)c([N+](=O)[O-])c1.
What is the InChIKey of bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate?
The InChIKey is DPSKVTZHJLUSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO8/c16-13(22-6-9-4-20-9)8-1-2-11(12(3-8)15(18)19)14(17)23-7-10-5-21-10/h1-3,9-10H,4-7H2.
What are the key properties of bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate?
bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate has a molecular weight of 323.26 g/mol, XLogP of 0.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate is sourced from PubChem (CID 87281888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).