3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile

C12H14N4O — CID 14169857

IUPAC3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile
SMILESCc1cc2nc(N(N)CCC#N)oc2cc1C
InChIInChI=1S/C12H14N4O/c1-8-6-10-11(7-9(8)2)17-12(15-10)16(14)5-3-4-13/h6-7H,3,5,14H2,1-2H3
InChIKeyUOSSYHRPJXNXKG-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.04
Rot. Bonds3

About 3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile

3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile (PubChem CID 14169857) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile
PubChem CID14169857
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile
SMILESCc1cc2nc(N(N)CCC#N)oc2cc1C
InChIInChI=1S/C12H14N4O/c1-8-6-10-11(7-9(8)2)17-12(15-10)16(14)5-3-4-13/h6-7H,3,5,14H2,1-2H3
InChIKeyUOSSYHRPJXNXKG-UHFFFAOYSA-N
XLogP2.04
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The IUPAC name of 3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile (CID 14169857) is 3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile is Cc1cc2nc(N(N)CCC#N)oc2cc1C.
What is the InChIKey of 3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The InChIKey is UOSSYHRPJXNXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-8-6-10-11(7-9(8)2)17-12(15-10)16(14)5-3-4-13/h6-7H,3,5,14H2,1-2H3.
What are the key properties of 3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile has a molecular weight of 230.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile is sourced from PubChem (CID 14169857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).