5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid

C22H32N2O8 — CID 23452868

IUPAC5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid
SMILESCCCCCCN(CCCCCC)C(=O)COc1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C22H32N2O8/c1-3-5-7-9-11-23(12-10-8-6-4-2)19(25)15-32-16-13-17(21(26)27)20(24(30)31)18(14-16)22(28)29/h13-14H,3-12,15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyWSTIGTOSMOZIOA-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.36
Rot. Bonds16

About 5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid

5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid (PubChem CID 23452868) has the molecular formula C22H32N2O8 and a molecular weight of 452.50 g/mol. Its IUPAC name is 5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid
PubChem CID23452868
Molecular FormulaC22H32N2O8
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC Name5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid
SMILESCCCCCCN(CCCCCC)C(=O)COc1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C22H32N2O8/c1-3-5-7-9-11-23(12-10-8-6-4-2)19(25)15-32-16-13-17(21(26)27)20(24(30)31)18(14-16)22(28)29/h13-14H,3-12,15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyWSTIGTOSMOZIOA-UHFFFAOYSA-N
XLogP4.36
TPSA147.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid (CID 23452868) is 5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid is CCCCCCN(CCCCCC)C(=O)COc1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid?
The InChIKey is WSTIGTOSMOZIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O8/c1-3-5-7-9-11-23(12-10-8-6-4-2)19(25)15-32-16-13-17(21(26)27)20(24(30)31)18(14-16)22(28)29/h13-14H,3-12,15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid?
5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid has a molecular weight of 452.50 g/mol, XLogP of 4.36, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23452868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).