4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one

C5H8N2O2 — CID 79220322

IUPAC4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1CN
InChIInChI=1S/C5H8N2O2/c1-3-4(2-6)5(8)9-7-3/h4H,2,6H2,1H3
InChIKeyCDSSSJPWKLNDND-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.51
Rot. Bonds1

About 4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one

4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one (PubChem CID 79220322) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one
PubChem CID79220322
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1CN
InChIInChI=1S/C5H8N2O2/c1-3-4(2-6)5(8)9-7-3/h4H,2,6H2,1H3
InChIKeyCDSSSJPWKLNDND-UHFFFAOYSA-N
XLogP-0.51
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one (CID 79220322) is 4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one is CC1=NOC(=O)C1CN.
What is the InChIKey of 4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one?
The InChIKey is CDSSSJPWKLNDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-3-4(2-6)5(8)9-7-3/h4H,2,6H2,1H3.
What are the key properties of 4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one?
4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one has a molecular weight of 128.13 g/mol, XLogP of -0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-methyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 79220322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).