6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid

C18H19N2O10P — CID 101050771

IUPAC6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid
SMILESO=C(O)CCCCCOP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N2O10P/c21-18(22)4-2-1-3-13-28-31(27,29-16-9-5-14(6-10-16)19(23)24)30-17-11-7-15(8-12-17)20(25)26/h5-12H,1-4,13H2,(H,21,22)
InChIKeyYAEGMXIUTPAMHQ-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.73
Rot. Bonds13

About 6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid

6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid (PubChem CID 101050771) has the molecular formula C18H19N2O10P and a molecular weight of 454.33 g/mol. Its IUPAC name is 6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid.

Molecular Properties

Compound Name6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid
PubChem CID101050771
Molecular FormulaC18H19N2O10P
Molecular Weight454.33 g/mol
Exact Mass454.08
IUPAC Name6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid
SMILESO=C(O)CCCCCOP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N2O10P/c21-18(22)4-2-1-3-13-28-31(27,29-16-9-5-14(6-10-16)19(23)24)30-17-11-7-15(8-12-17)20(25)26/h5-12H,1-4,13H2,(H,21,22)
InChIKeyYAEGMXIUTPAMHQ-UHFFFAOYSA-N
XLogP4.73
TPSA168.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

didecyl (4-nitrophenyl) phosphate
CID 71347067
methyl (4-nitrophenyl) 3-nonoxypropyl phosphate
CID 130187496
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
chloro bis(4-nitrophenyl) phosphate
CID 141011401
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
6-(4-nitroanilino)hexanoic acid
CID 15992782
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
CID 71409695
10-(3,5-dinitrobenzoyl)oxydecanoic acid
CID 121351031

Frequently Asked Questions

What is the IUPAC name of 6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid?
The IUPAC name of 6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid (CID 101050771) is 6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid.
What is the SMILES notation for 6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid?
The canonical SMILES for 6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid is O=C(O)CCCCCOP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid?
The InChIKey is YAEGMXIUTPAMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O10P/c21-18(22)4-2-1-3-13-28-31(27,29-16-9-5-14(6-10-16)19(23)24)30-17-11-7-15(8-12-17)20(25)26/h5-12H,1-4,13H2,(H,21,22).
What are the key properties of 6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid?
6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid has a molecular weight of 454.33 g/mol, XLogP of 4.73, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid is sourced from PubChem (CID 101050771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).