CID 159057552

C3H3NNa — CID 159057552

IUPAC—
SMILESC=CC#N.[Na]
InChIInChI=1S/C3H3N.Na/c1-2-3-4;/h2H,1H2;
InChIKeyJYAXYNMOHKXUNL-UHFFFAOYSA-N
MW76.05 g/mol
LogP0.32
Rot. Bonds

About CID 159057552

CID 159057552 (PubChem CID 159057552) has the molecular formula C3H3NNa and a molecular weight of 76.05 g/mol.

Molecular Properties

Compound NameCID 159057552
PubChem CID159057552
Molecular FormulaC3H3NNa
Molecular Weight76.05 g/mol
Exact Mass76.02
IUPAC Name—
SMILESC=CC#N.[Na]
InChIInChI=1S/C3H3N.Na/c1-2-3-4;/h2H,1H2;
InChIKeyJYAXYNMOHKXUNL-UHFFFAOYSA-N
XLogP0.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.05
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159057552?
The IUPAC name of CID 159057552 (CID 159057552) is not available.
What is the SMILES notation for CID 159057552?
The canonical SMILES for CID 159057552 is C=CC#N.[Na].
What is the InChIKey of CID 159057552?
The InChIKey is JYAXYNMOHKXUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N.Na/c1-2-3-4;/h2H,1H2;.
What are the key properties of CID 159057552?
CID 159057552 has a molecular weight of 76.05 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159057552 is sourced from PubChem (CID 159057552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).