sodium 3-amino-4-chlorophenolate

C6H5ClNNaO — CID 23670027

IUPACsodium 3-amino-4-chlorophenolate
SMILESNc1cc([O-])ccc1Cl.[Na+]
InChIInChI=1S/C6H6ClNO.Na/c7-5-2-1-4(9)3-6(5)8;/h1-3,9H,8H2;/q;+1/p-1
InChIKeyJJOLQVPCARMNKD-UHFFFAOYSA-M
MW165.56 g/mol
LogP-2.00
Rot. Bonds

About sodium 3-amino-4-chlorophenolate

sodium 3-amino-4-chlorophenolate (PubChem CID 23670027) has the molecular formula C6H5ClNNaO and a molecular weight of 165.56 g/mol. Its IUPAC name is sodium 3-amino-4-chlorophenolate.

Molecular Properties

Compound Namesodium 3-amino-4-chlorophenolate
PubChem CID23670027
Molecular FormulaC6H5ClNNaO
Molecular Weight165.56 g/mol
Exact Mass165.00
IUPAC Namesodium 3-amino-4-chlorophenolate
SMILESNc1cc([O-])ccc1Cl.[Na+]
InChIInChI=1S/C6H6ClNO.Na/c7-5-2-1-4(9)3-6(5)8;/h1-3,9H,8H2;/q;+1/p-1
InChIKeyJJOLQVPCARMNKD-UHFFFAOYSA-M
XLogP-2.00
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.56
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-amino-4-chlorophenolate?
The IUPAC name of sodium 3-amino-4-chlorophenolate (CID 23670027) is sodium 3-amino-4-chlorophenolate.
What is the SMILES notation for sodium 3-amino-4-chlorophenolate?
The canonical SMILES for sodium 3-amino-4-chlorophenolate is Nc1cc([O-])ccc1Cl.[Na+].
What is the InChIKey of sodium 3-amino-4-chlorophenolate?
The InChIKey is JJOLQVPCARMNKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6ClNO.Na/c7-5-2-1-4(9)3-6(5)8;/h1-3,9H,8H2;/q;+1/p-1.
What are the key properties of sodium 3-amino-4-chlorophenolate?
sodium 3-amino-4-chlorophenolate has a molecular weight of 165.56 g/mol, XLogP of -2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-amino-4-chlorophenolate is sourced from PubChem (CID 23670027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).