5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile

C12H13N3O2 — CID 54965994

IUPAC5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile
SMILESN#CCCCCn1c(=O)oc2cc(N)ccc21
InChIInChI=1S/C12H13N3O2/c13-6-2-1-3-7-15-10-5-4-9(14)8-11(10)17-12(15)16/h4-5,8H,1-3,7,14H2
InChIKeyAMYSYFPCVJZCKE-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.87
Rot. Bonds4

About 5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile

5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile (PubChem CID 54965994) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile.

Molecular Properties

Compound Name5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile
PubChem CID54965994
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile
SMILESN#CCCCCn1c(=O)oc2cc(N)ccc21
InChIInChI=1S/C12H13N3O2/c13-6-2-1-3-7-15-10-5-4-9(14)8-11(10)17-12(15)16/h4-5,8H,1-3,7,14H2
InChIKeyAMYSYFPCVJZCKE-UHFFFAOYSA-N
XLogP1.87
TPSA84.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-(5-hydroxypentyl)-1,3-benzoxazol-2-one
CID 55053294
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetic acid
CID 61307519
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 6485818
6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724688
6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one
CID 61491421
3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 3125020
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 5249143
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile
CID 10638668
2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile
CID 107905067
6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one
CID 65458515
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-N-pentan-3-ylacetamide
CID 61489818

Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile?
The IUPAC name of 5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile (CID 54965994) is 5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile.
What is the SMILES notation for 5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile?
The canonical SMILES for 5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile is N#CCCCCn1c(=O)oc2cc(N)ccc21.
What is the InChIKey of 5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile?
The InChIKey is AMYSYFPCVJZCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-6-2-1-3-7-15-10-5-4-9(14)8-11(10)17-12(15)16/h4-5,8H,1-3,7,14H2.
What are the key properties of 5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile?
5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile has a molecular weight of 231.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile is sourced from PubChem (CID 54965994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).