[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid

C8H9NO8P2 — CID 23271390

IUPAC[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
SMILESO=[N+]([O-])c1ccc(C=C(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C8H9NO8P2/c10-9(11)7-3-1-6(2-4-7)5-8(18(12,13)14)19(15,16)17/h1-5H,(H2,12,13,14)(H2,15,16,17)
InChIKeyMYQJQCHMQMFIFN-UHFFFAOYSA-N
MW309.11 g/mol
LogP1.25
Rot. Bonds4

About [2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid

[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid (PubChem CID 23271390) has the molecular formula C8H9NO8P2 and a molecular weight of 309.11 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
PubChem CID23271390
Molecular FormulaC8H9NO8P2
Molecular Weight309.11 g/mol
Exact Mass308.98
IUPAC Name[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
SMILESO=[N+]([O-])c1ccc(C=C(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C8H9NO8P2/c10-9(11)7-3-1-6(2-4-7)5-8(18(12,13)14)19(15,16)17/h1-5H,(H2,12,13,14)(H2,15,16,17)
InChIKeyMYQJQCHMQMFIFN-UHFFFAOYSA-N
XLogP1.25
TPSA158.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
CID 11299727
1-[(E)-2-fluorobut-1-enyl]-4-nitrobenzene
CID 44549550
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
[tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid
CID 57251806
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene
CID 162400501
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
CID 11827425
2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile
CID 84846577

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid?
The IUPAC name of [2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid (CID 23271390) is [2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid.
What is the SMILES notation for [2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid?
The canonical SMILES for [2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid is O=[N+]([O-])c1ccc(C=C(P(=O)(O)O)P(=O)(O)O)cc1.
What is the InChIKey of [2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid?
The InChIKey is MYQJQCHMQMFIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO8P2/c10-9(11)7-3-1-6(2-4-7)5-8(18(12,13)14)19(15,16)17/h1-5H,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid?
[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid has a molecular weight of 309.11 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid is sourced from PubChem (CID 23271390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).