sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one

C9H4ClNNaO5+ — CID 54710981

IUPACsodium 6-chloro-4-hydroxy-3-nitrochromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1[N+](=O)[O-].[Na+]
InChIInChI=1S/C9H4ClNO5.Na/c10-4-1-2-6-5(3-4)8(12)7(11(14)15)9(13)16-6;/h1-3,12H;/q;+1
InChIKeyGWONZCJSOXWBOY-UHFFFAOYSA-N
MW264.58 g/mol
LogP-0.94
Rot. Bonds1

About sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one

sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one (PubChem CID 54710981) has the molecular formula C9H4ClNNaO5+ and a molecular weight of 264.58 g/mol. Its IUPAC name is sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one.

Molecular Properties

Compound Namesodium 6-chloro-4-hydroxy-3-nitrochromen-2-one
PubChem CID54710981
Molecular FormulaC9H4ClNNaO5+
Molecular Weight264.58 g/mol
Exact Mass263.97
IUPAC Namesodium 6-chloro-4-hydroxy-3-nitrochromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1[N+](=O)[O-].[Na+]
InChIInChI=1S/C9H4ClNO5.Na/c10-4-1-2-6-5(3-4)8(12)7(11(14)15)9(13)16-6;/h1-3,12H;/q;+1
InChIKeyGWONZCJSOXWBOY-UHFFFAOYSA-N
XLogP-0.94
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.58
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 6-chloro-4-hydroxy-3-nitrochromen-2-one?
The IUPAC name of sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one (CID 54710981) is sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one.
What is the SMILES notation for sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one?
The canonical SMILES for sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one is O=c1oc2ccc(Cl)cc2c(O)c1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one?
The InChIKey is GWONZCJSOXWBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClNO5.Na/c10-4-1-2-6-5(3-4)8(12)7(11(14)15)9(13)16-6;/h1-3,12H;/q;+1.
What are the key properties of sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one?
sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one has a molecular weight of 264.58 g/mol, XLogP of -0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one is sourced from PubChem (CID 54710981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).