bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate

C18H16N2O10 — CID 10432242

IUPACbis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)[C@H](O)[C@@H](O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O10/c21-15(17(23)29-9-11-1-5-13(6-2-11)19(25)26)16(22)18(24)30-10-12-3-7-14(8-4-12)20(27)28/h1-8,15-16,21-22H,9-10H2/t15-,16-/m1/s1
InChIKeyUQZNPEGSMLLYNB-HZPDHXFCSA-N
MW420.33 g/mol
LogP1.01
Rot. Bonds9

About bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate

bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate (PubChem CID 10432242) has the molecular formula C18H16N2O10 and a molecular weight of 420.33 g/mol. Its IUPAC name is bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
PubChem CID10432242
Molecular FormulaC18H16N2O10
Molecular Weight420.33 g/mol
Exact Mass420.08
IUPAC Namebis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)[C@H](O)[C@@H](O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O10/c21-15(17(23)29-9-11-1-5-13(6-2-11)19(25)26)16(22)18(24)30-10-12-3-7-14(8-4-12)20(27)28/h1-8,15-16,21-22H,9-10H2/t15-,16-/m1/s1
InChIKeyUQZNPEGSMLLYNB-HZPDHXFCSA-N
XLogP1.01
TPSA179.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate
CID 4060213
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016

Frequently Asked Questions

What is the IUPAC name of bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate?
The IUPAC name of bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate (CID 10432242) is bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate.
What is the SMILES notation for bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate?
The canonical SMILES for bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate is O=C(OCc1ccc([N+](=O)[O-])cc1)[C@H](O)[C@@H](O)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate?
The InChIKey is UQZNPEGSMLLYNB-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H16N2O10/c21-15(17(23)29-9-11-1-5-13(6-2-11)19(25)26)16(22)18(24)30-10-12-3-7-14(8-4-12)20(27)28/h1-8,15-16,21-22H,9-10H2/t15-,16-/m1/s1.
What are the key properties of bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate?
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate has a molecular weight of 420.33 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 10432242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).