dibenzyl 2-nitrobenzene-1,4-dicarboxylate

C22H17NO6 — CID 162412906

IUPACdibenzyl 2-nitrobenzene-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)c1ccc(C(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17NO6/c24-21(28-14-16-7-3-1-4-8-16)18-11-12-19(20(13-18)23(26)27)22(25)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyTZSLJWYRFLAJDR-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.31
Rot. Bonds7

About dibenzyl 2-nitrobenzene-1,4-dicarboxylate

dibenzyl 2-nitrobenzene-1,4-dicarboxylate (PubChem CID 162412906) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is dibenzyl 2-nitrobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2-nitrobenzene-1,4-dicarboxylate
PubChem CID162412906
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Namedibenzyl 2-nitrobenzene-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)c1ccc(C(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17NO6/c24-21(28-14-16-7-3-1-4-8-16)18-11-12-19(20(13-18)23(26)27)22(25)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyTZSLJWYRFLAJDR-UHFFFAOYSA-N
XLogP4.31
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.31
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

benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
benzyl 2,5-difluoro-3-nitrobenzoate
CID 107123592
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate
CID 87281888
3-nitro-4-prop-2-enoxycarbonylbenzoic acid
CID 57236449

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-nitrobenzene-1,4-dicarboxylate?
The IUPAC name of dibenzyl 2-nitrobenzene-1,4-dicarboxylate (CID 162412906) is dibenzyl 2-nitrobenzene-1,4-dicarboxylate.
What is the SMILES notation for dibenzyl 2-nitrobenzene-1,4-dicarboxylate?
The canonical SMILES for dibenzyl 2-nitrobenzene-1,4-dicarboxylate is O=C(OCc1ccccc1)c1ccc(C(=O)OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of dibenzyl 2-nitrobenzene-1,4-dicarboxylate?
The InChIKey is TZSLJWYRFLAJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c24-21(28-14-16-7-3-1-4-8-16)18-11-12-19(20(13-18)23(26)27)22(25)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2.
What are the key properties of dibenzyl 2-nitrobenzene-1,4-dicarboxylate?
dibenzyl 2-nitrobenzene-1,4-dicarboxylate has a molecular weight of 391.38 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-nitrobenzene-1,4-dicarboxylate is sourced from PubChem (CID 162412906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).