2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid

C10H12ClNO10P2 — CID 21464975

IUPAC2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid
SMILESO=C(O)C(CC(C(=O)O)(c1ccc(Cl)cn1)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H12ClNO10P2/c11-5-1-2-7(12-4-5)10(9(15)16,24(20,21)22)3-6(8(13)14)23(17,18)19/h1-2,4,6H,3H2,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyOONWFTDLAHQTQJ-UHFFFAOYSA-N
MW403.60 g/mol
LogP0.21
Rot. Bonds7

About 2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid

2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid (PubChem CID 21464975) has the molecular formula C10H12ClNO10P2 and a molecular weight of 403.60 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid
PubChem CID21464975
Molecular FormulaC10H12ClNO10P2
Molecular Weight403.60 g/mol
Exact Mass402.96
IUPAC Name2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid
SMILESO=C(O)C(CC(C(=O)O)(c1ccc(Cl)cn1)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H12ClNO10P2/c11-5-1-2-7(12-4-5)10(9(15)16,24(20,21)22)3-6(8(13)14)23(17,18)19/h1-2,4,6H,3H2,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyOONWFTDLAHQTQJ-UHFFFAOYSA-N
XLogP0.21
TPSA202.55 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.60
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid (CID 21464975) is 2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid is O=C(O)C(CC(C(=O)O)(c1ccc(Cl)cn1)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid?
The InChIKey is OONWFTDLAHQTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO10P2/c11-5-1-2-7(12-4-5)10(9(15)16,24(20,21)22)3-6(8(13)14)23(17,18)19/h1-2,4,6H,3H2,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22).
What are the key properties of 2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid?
2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid has a molecular weight of 403.60 g/mol, XLogP of 0.21, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid is sourced from PubChem (CID 21464975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).