2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile

C9H13N3O — CID 131177277

IUPAC2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile
SMILESCc1nc(C)c(CN(C)CC#N)o1
InChIInChI=1S/C9H13N3O/c1-7-9(13-8(2)11-7)6-12(3)5-4-10/h5-6H2,1-3H3
InChIKeyPRPLWIPHDLVGHO-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.25
Rot. Bonds3

About 2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile

2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile (PubChem CID 131177277) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile
PubChem CID131177277
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile
SMILESCc1nc(C)c(CN(C)CC#N)o1
InChIInChI=1S/C9H13N3O/c1-7-9(13-8(2)11-7)6-12(3)5-4-10/h5-6H2,1-3H3
InChIKeyPRPLWIPHDLVGHO-UHFFFAOYSA-N
XLogP1.25
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile?
The IUPAC name of 2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile (CID 131177277) is 2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile is Cc1nc(C)c(CN(C)CC#N)o1.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile?
The InChIKey is PRPLWIPHDLVGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-7-9(13-8(2)11-7)6-12(3)5-4-10/h5-6H2,1-3H3.
What are the key properties of 2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile?
2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile has a molecular weight of 179.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile is sourced from PubChem (CID 131177277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).