[2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid

C9H12ClN4O5P — CID 172755201

IUPAC[2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid
SMILESNC(=O)NN=C(COc1ccc(Cl)cn1)CP(=O)(O)O
InChIInChI=1S/C9H12ClN4O5P/c10-6-1-2-8(12-3-6)19-4-7(5-20(16,17)18)13-14-9(11)15/h1-3H,4-5H2,(H3,11,14,15)(H2,16,17,18)
InChIKeyKXRLFGIIODTPBV-UHFFFAOYSA-N
MW322.65 g/mol
LogP0.32
Rot. Bonds6

About [2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid

[2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid (PubChem CID 172755201) has the molecular formula C9H12ClN4O5P and a molecular weight of 322.65 g/mol. Its IUPAC name is [2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid.

Molecular Properties

Compound Name[2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid
PubChem CID172755201
Molecular FormulaC9H12ClN4O5P
Molecular Weight322.65 g/mol
Exact Mass322.02
IUPAC Name[2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid
SMILESNC(=O)NN=C(COc1ccc(Cl)cn1)CP(=O)(O)O
InChIInChI=1S/C9H12ClN4O5P/c10-6-1-2-8(12-3-6)19-4-7(5-20(16,17)18)13-14-9(11)15/h1-3H,4-5H2,(H3,11,14,15)(H2,16,17,18)
InChIKeyKXRLFGIIODTPBV-UHFFFAOYSA-N
XLogP0.32
TPSA147.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid?
The IUPAC name of [2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid (CID 172755201) is [2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid.
What is the SMILES notation for [2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid?
The canonical SMILES for [2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid is NC(=O)NN=C(COc1ccc(Cl)cn1)CP(=O)(O)O.
What is the InChIKey of [2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid?
The InChIKey is KXRLFGIIODTPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN4O5P/c10-6-1-2-8(12-3-6)19-4-7(5-20(16,17)18)13-14-9(11)15/h1-3H,4-5H2,(H3,11,14,15)(H2,16,17,18).
What are the key properties of [2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid?
[2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid has a molecular weight of 322.65 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylhydrazinylidene)-3-[(5-chloro-2-pyridinyl)oxy]propyl]phosphonic acid is sourced from PubChem (CID 172755201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).