CID 5478991

C4H8NO — CID 5478991

IUPAC—
SMILESC=C([O])N(C)C
InChIInChI=1S/C4H8NO/c1-4(6)5(2)3/h1H2,2-3H3
InChIKeyGFMPQVIIOQPJRM-UHFFFAOYSA-N
MW86.11 g/mol
LogP0.45
Rot. Bonds1

About CID 5478991

CID 5478991 (PubChem CID 5478991) has the molecular formula C4H8NO and a molecular weight of 86.11 g/mol.

Molecular Properties

Compound NameCID 5478991
PubChem CID5478991
Molecular FormulaC4H8NO
Molecular Weight86.11 g/mol
Exact Mass86.06
IUPAC Name—
SMILESC=C([O])N(C)C
InChIInChI=1S/C4H8NO/c1-4(6)5(2)3/h1H2,2-3H3
InChIKeyGFMPQVIIOQPJRM-UHFFFAOYSA-N
XLogP0.45
TPSA23.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.11
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 5478991?
The IUPAC name of CID 5478991 (CID 5478991) is not available.
What is the SMILES notation for CID 5478991?
The canonical SMILES for CID 5478991 is C=C([O])N(C)C.
What is the InChIKey of CID 5478991?
The InChIKey is GFMPQVIIOQPJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8NO/c1-4(6)5(2)3/h1H2,2-3H3.
What are the key properties of CID 5478991?
CID 5478991 has a molecular weight of 86.11 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 5478991 is sourced from PubChem (CID 5478991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).