2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one

C7H13N3O2 — CID 129309650

IUPAC2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(C(N)CN)OC1=O
InChIInChI=1S/C7H13N3O2/c1-7(2)6(11)12-5(10-7)4(9)3-8/h4H,3,8-9H2,1-2H3
InChIKeyWCDVCJYINCKFBB-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.99
Rot. Bonds2

About 2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one

2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 129309650) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID129309650
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(C(N)CN)OC1=O
InChIInChI=1S/C7H13N3O2/c1-7(2)6(11)12-5(10-7)4(9)3-8/h4H,3,8-9H2,1-2H3
InChIKeyWCDVCJYINCKFBB-UHFFFAOYSA-N
XLogP-0.99
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one (CID 129309650) is 2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one is CC1(C)N=C(C(N)CN)OC1=O.
What is the InChIKey of 2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is WCDVCJYINCKFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-7(2)6(11)12-5(10-7)4(9)3-8/h4H,3,8-9H2,1-2H3.
What are the key properties of 2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one?
2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 171.20 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaminoethyl)-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 129309650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).