CID 87549640

C4H9NNaO2 — CID 87549640

IUPAC—
SMILESCC(C)(C)ON=O.[Na]
InChIInChI=1S/C4H9NO2.Na/c1-4(2,3)7-5-6;/h1-3H3;
InChIKeyACJBCTHHTUMZGY-UHFFFAOYSA-N
MW126.11 g/mol
LogP1.10
Rot. Bonds1

About CID 87549640

CID 87549640 (PubChem CID 87549640) has the molecular formula C4H9NNaO2 and a molecular weight of 126.11 g/mol.

Molecular Properties

Compound NameCID 87549640
PubChem CID87549640
Molecular FormulaC4H9NNaO2
Molecular Weight126.11 g/mol
Exact Mass126.05
IUPAC Name—
SMILESCC(C)(C)ON=O.[Na]
InChIInChI=1S/C4H9NO2.Na/c1-4(2,3)7-5-6;/h1-3H3;
InChIKeyACJBCTHHTUMZGY-UHFFFAOYSA-N
XLogP1.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87549640?
The IUPAC name of CID 87549640 (CID 87549640) is not available.
What is the SMILES notation for CID 87549640?
The canonical SMILES for CID 87549640 is CC(C)(C)ON=O.[Na].
What is the InChIKey of CID 87549640?
The InChIKey is ACJBCTHHTUMZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.Na/c1-4(2,3)7-5-6;/h1-3H3;.
What are the key properties of CID 87549640?
CID 87549640 has a molecular weight of 126.11 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87549640 is sourced from PubChem (CID 87549640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).