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

C11H12N4O2 — CID 13373812

IUPAC3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile
SMILESCOc1ccc2oc(N(N)CCC#N)nc2c1
InChIInChI=1S/C11H12N4O2/c1-16-8-3-4-10-9(7-8)14-11(17-10)15(13)6-2-5-12/h3-4,7H,2,6,13H2,1H3
InChIKeyBUVHEHIKDKSQRM-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.43
Rot. Bonds4

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

3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile (PubChem CID 13373812) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile
PubChem CID13373812
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile
SMILESCOc1ccc2oc(N(N)CCC#N)nc2c1
InChIInChI=1S/C11H12N4O2/c1-16-8-3-4-10-9(7-8)14-11(17-10)15(13)6-2-5-12/h3-4,7H,2,6,13H2,1H3
InChIKeyBUVHEHIKDKSQRM-UHFFFAOYSA-N
XLogP1.43
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile?
The IUPAC name of 3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile (CID 13373812) is 3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile is COc1ccc2oc(N(N)CCC#N)nc2c1.
What is the InChIKey of 3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile?
The InChIKey is BUVHEHIKDKSQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-16-8-3-4-10-9(7-8)14-11(17-10)15(13)6-2-5-12/h3-4,7H,2,6,13H2,1H3.
What are the key properties of 3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile?
3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile has a molecular weight of 232.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile is sourced from PubChem (CID 13373812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).