2-amino-1,3-benzoxazole-7-carbonitrile

C8H5N3O — CID 75488532

IUPAC2-amino-1,3-benzoxazole-7-carbonitrile
SMILESN#Cc1cccc2nc(N)oc12
InChIInChI=1S/C8H5N3O/c9-4-5-2-1-3-6-7(5)12-8(10)11-6/h1-3H,(H2,10,11)
InChIKeyGQZINAYLRIPBEQ-UHFFFAOYSA-N
MW159.15 g/mol
LogP1.28
Rot. Bonds

About 2-amino-1,3-benzoxazole-7-carbonitrile

2-amino-1,3-benzoxazole-7-carbonitrile (PubChem CID 75488532) has the molecular formula C8H5N3O and a molecular weight of 159.15 g/mol. Its IUPAC name is 2-amino-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-amino-1,3-benzoxazole-7-carbonitrile
PubChem CID75488532
Molecular FormulaC8H5N3O
Molecular Weight159.15 g/mol
Exact Mass159.04
IUPAC Name2-amino-1,3-benzoxazole-7-carbonitrile
SMILESN#Cc1cccc2nc(N)oc12
InChIInChI=1S/C8H5N3O/c9-4-5-2-1-3-6-7(5)12-8(10)11-6/h1-3H,(H2,10,11)
InChIKeyGQZINAYLRIPBEQ-UHFFFAOYSA-N
XLogP1.28
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-amino-1,3-benzoxazole-7-carbonitrile (CID 75488532) is 2-amino-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-amino-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-amino-1,3-benzoxazole-7-carbonitrile is N#Cc1cccc2nc(N)oc12.
What is the InChIKey of 2-amino-1,3-benzoxazole-7-carbonitrile?
The InChIKey is GQZINAYLRIPBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O/c9-4-5-2-1-3-6-7(5)12-8(10)11-6/h1-3H,(H2,10,11).
What are the key properties of 2-amino-1,3-benzoxazole-7-carbonitrile?
2-amino-1,3-benzoxazole-7-carbonitrile has a molecular weight of 159.15 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 75488532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).