bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate

C22H16N2O8 — CID 88636598

IUPACbis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O8/c25-21(31-13-15-5-9-17(10-6-15)23(27)28)19-3-1-2-4-20(19)22(26)32-14-16-7-11-18(12-8-16)24(29)30/h1-12H,13-14H2
InChIKeyNAIJNOXLTWDGLP-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.22
Rot. Bonds8

About bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 88636598) has the molecular formula C22H16N2O8 and a molecular weight of 436.38 g/mol. Its IUPAC name is bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID88636598
Molecular FormulaC22H16N2O8
Molecular Weight436.38 g/mol
Exact Mass436.09
IUPAC Namebis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O8/c25-21(31-13-15-5-9-17(10-6-15)23(27)28)19-3-1-2-4-20(19)22(26)32-14-16-7-11-18(12-8-16)24(29)30/h1-12H,13-14H2
InChIKeyNAIJNOXLTWDGLP-UHFFFAOYSA-N
XLogP4.22
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.22
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'}

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Related Compounds

(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
CID 122605255
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 958589
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
CID 140966954
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate
CID 126182739
(4-nitrophenyl)methyl furan-2-carboxylate
CID 930641
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538

Frequently Asked Questions

What is the IUPAC name of bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate (CID 88636598) is bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is NAIJNOXLTWDGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O8/c25-21(31-13-15-5-9-17(10-6-15)23(27)28)19-3-1-2-4-20(19)22(26)32-14-16-7-11-18(12-8-16)24(29)30/h1-12H,13-14H2.
What are the key properties of bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 436.38 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 88636598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).