sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate

C4H4ClN3NaO4+ — CID 23720880

IUPACsodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate
SMILESO.O=c1[nH]c(Cl)ncc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C4H2ClN3O3.Na.H2O/c5-4-6-1-2(8(10)11)3(9)7-4;;/h1H,(H,6,7,9);;1H2/q;+1;
InChIKeyZHZAHJPKHMQYDB-UHFFFAOYSA-N
MW216.54 g/mol
LogP-3.49
Rot. Bonds1

About sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate

sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate (PubChem CID 23720880) has the molecular formula C4H4ClN3NaO4+ and a molecular weight of 216.54 g/mol. Its IUPAC name is sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate.

Molecular Properties

Compound Namesodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate
PubChem CID23720880
Molecular FormulaC4H4ClN3NaO4+
Molecular Weight216.54 g/mol
Exact Mass215.98
IUPAC Namesodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate
SMILESO.O=c1[nH]c(Cl)ncc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C4H2ClN3O3.Na.H2O/c5-4-6-1-2(8(10)11)3(9)7-4;;/h1H,(H,6,7,9);;1H2/q;+1;
InChIKeyZHZAHJPKHMQYDB-UHFFFAOYSA-N
XLogP-3.49
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.54
LogP ≤ 5-3.49
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate?
The IUPAC name of sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate (CID 23720880) is sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate.
What is the SMILES notation for sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate?
The canonical SMILES for sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate is O.O=c1[nH]c(Cl)ncc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate?
The InChIKey is ZHZAHJPKHMQYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClN3O3.Na.H2O/c5-4-6-1-2(8(10)11)3(9)7-4;;/h1H,(H,6,7,9);;1H2/q;+1;.
What are the key properties of sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate?
sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate has a molecular weight of 216.54 g/mol, XLogP of -3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-5-nitro-1H-pyrimidin-6-one;hydrate is sourced from PubChem (CID 23720880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).