3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile

C11H12N4O — CID 13373824

IUPAC3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile
SMILESCc1cccc2nc(N(N)CCC#N)oc12
InChIInChI=1S/C11H12N4O/c1-8-4-2-5-9-10(8)16-11(14-9)15(13)7-3-6-12/h2,4-5H,3,7,13H2,1H3
InChIKeyMVAGUQWZJPETQA-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.73
Rot. Bonds3

About 3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile

3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile (PubChem CID 13373824) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile
PubChem CID13373824
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile
SMILESCc1cccc2nc(N(N)CCC#N)oc12
InChIInChI=1S/C11H12N4O/c1-8-4-2-5-9-10(8)16-11(14-9)15(13)7-3-6-12/h2,4-5H,3,7,13H2,1H3
InChIKeyMVAGUQWZJPETQA-UHFFFAOYSA-N
XLogP1.73
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.73
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-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The IUPAC name of 3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile (CID 13373824) is 3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile is Cc1cccc2nc(N(N)CCC#N)oc12.
What is the InChIKey of 3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The InChIKey is MVAGUQWZJPETQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-8-4-2-5-9-10(8)16-11(14-9)15(13)7-3-6-12/h2,4-5H,3,7,13H2,1H3.
What are the key properties of 3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile has a molecular weight of 216.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile is sourced from PubChem (CID 13373824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).