CID 88818947

C5H9LiNO3 — CID 88818947

IUPAC—
SMILESCCC(=O)C(C)[N+](=O)[O-].[Li]
InChIInChI=1S/C5H9NO3.Li/c1-3-5(7)4(2)6(8)9;/h4H,3H2,1-2H3;
InChIKeyKERIWMJMQYLWKD-UHFFFAOYSA-N
MW138.07 g/mol
LogP0.25
Rot. Bonds3

About CID 88818947

CID 88818947 (PubChem CID 88818947) has the molecular formula C5H9LiNO3 and a molecular weight of 138.07 g/mol.

Molecular Properties

Compound NameCID 88818947
PubChem CID88818947
Molecular FormulaC5H9LiNO3
Molecular Weight138.07 g/mol
Exact Mass138.07
IUPAC Name—
SMILESCCC(=O)C(C)[N+](=O)[O-].[Li]
InChIInChI=1S/C5H9NO3.Li/c1-3-5(7)4(2)6(8)9;/h4H,3H2,1-2H3;
InChIKeyKERIWMJMQYLWKD-UHFFFAOYSA-N
XLogP0.25
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.07
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 CID 88818947?
The IUPAC name of CID 88818947 (CID 88818947) is not available.
What is the SMILES notation for CID 88818947?
The canonical SMILES for CID 88818947 is CCC(=O)C(C)[N+](=O)[O-].[Li].
What is the InChIKey of CID 88818947?
The InChIKey is KERIWMJMQYLWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3.Li/c1-3-5(7)4(2)6(8)9;/h4H,3H2,1-2H3;.
What are the key properties of CID 88818947?
CID 88818947 has a molecular weight of 138.07 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88818947 is sourced from PubChem (CID 88818947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).