2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid

C18H22N2O8P2 — CID 91196798

IUPAC2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid
SMILESO=NC(c1ccc(CCP(=O)(O)O)cc1)C(N=O)c1ccc(CCP(=O)(O)O)cc1
InChIInChI=1S/C18H22N2O8P2/c21-19-17(15-5-1-13(2-6-15)9-11-29(23,24)25)18(20-22)16-7-3-14(4-8-16)10-12-30(26,27)28/h1-8,17-18H,9-12H2,(H2,23,24,25)(H2,26,27,28)
InChIKeyPWPHRUSUJRCJCM-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.44
Rot. Bonds11

About 2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid

2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid (PubChem CID 91196798) has the molecular formula C18H22N2O8P2 and a molecular weight of 456.33 g/mol. Its IUPAC name is 2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid
PubChem CID91196798
Molecular FormulaC18H22N2O8P2
Molecular Weight456.33 g/mol
Exact Mass456.09
IUPAC Name2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid
SMILESO=NC(c1ccc(CCP(=O)(O)O)cc1)C(N=O)c1ccc(CCP(=O)(O)O)cc1
InChIInChI=1S/C18H22N2O8P2/c21-19-17(15-5-1-13(2-6-15)9-11-29(23,24)25)18(20-22)16-7-3-14(4-8-16)10-12-30(26,27)28/h1-8,17-18H,9-12H2,(H2,23,24,25)(H2,26,27,28)
InChIKeyPWPHRUSUJRCJCM-UHFFFAOYSA-N
XLogP3.44
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid?
The IUPAC name of 2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid (CID 91196798) is 2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid is O=NC(c1ccc(CCP(=O)(O)O)cc1)C(N=O)c1ccc(CCP(=O)(O)O)cc1.
What is the InChIKey of 2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid?
The InChIKey is PWPHRUSUJRCJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O8P2/c21-19-17(15-5-1-13(2-6-15)9-11-29(23,24)25)18(20-22)16-7-3-14(4-8-16)10-12-30(26,27)28/h1-8,17-18H,9-12H2,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid?
2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid has a molecular weight of 456.33 g/mol, XLogP of 3.44, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,2-dinitroso-2-[4-(2-phosphonoethyl)phenyl]ethyl]phenyl]ethylphosphonic acid is sourced from PubChem (CID 91196798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).