sodium 4-ethynylaniline

C8H6NNa — CID 11400815

IUPACsodium 4-ethynylaniline
SMILES[C-]#Cc1ccc(N)cc1.[Na+]
InChIInChI=1S/C8H6N.Na/c1-2-7-3-5-8(9)6-4-7;/h3-6H,9H2;/q-1;+1
InChIKeySPSOOZDWEFXOMW-UHFFFAOYSA-N
MW139.13 g/mol
LogP-1.79
Rot. Bonds

About sodium 4-ethynylaniline

sodium 4-ethynylaniline (PubChem CID 11400815) has the molecular formula C8H6NNa and a molecular weight of 139.13 g/mol. Its IUPAC name is sodium 4-ethynylaniline.

Molecular Properties

Compound Namesodium 4-ethynylaniline
PubChem CID11400815
Molecular FormulaC8H6NNa
Molecular Weight139.13 g/mol
Exact Mass139.04
IUPAC Namesodium 4-ethynylaniline
SMILES[C-]#Cc1ccc(N)cc1.[Na+]
InChIInChI=1S/C8H6N.Na/c1-2-7-3-5-8(9)6-4-7;/h3-6H,9H2;/q-1;+1
InChIKeySPSOOZDWEFXOMW-UHFFFAOYSA-N
XLogP-1.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-ethynylaniline?
The IUPAC name of sodium 4-ethynylaniline (CID 11400815) is sodium 4-ethynylaniline.
What is the SMILES notation for sodium 4-ethynylaniline?
The canonical SMILES for sodium 4-ethynylaniline is [C-]#Cc1ccc(N)cc1.[Na+].
What is the InChIKey of sodium 4-ethynylaniline?
The InChIKey is SPSOOZDWEFXOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N.Na/c1-2-7-3-5-8(9)6-4-7;/h3-6H,9H2;/q-1;+1.
What are the key properties of sodium 4-ethynylaniline?
sodium 4-ethynylaniline has a molecular weight of 139.13 g/mol, XLogP of -1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethynylaniline is sourced from PubChem (CID 11400815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).