2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile

C15H10FN3O2 — CID 107905067

IUPAC2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1c(=O)oc2cc(N)ccc21
InChIInChI=1S/C15H10FN3O2/c16-11-2-1-9(7-17)10(5-11)8-19-13-4-3-12(18)6-14(13)21-15(19)20/h1-6H,8,18H2
InChIKeyNNJPUDTWAUJHOQ-UHFFFAOYSA-N
MW283.26 g/mol
LogP2.24
Rot. Bonds2

About 2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile

2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile (PubChem CID 107905067) has the molecular formula C15H10FN3O2 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile
PubChem CID107905067
Molecular FormulaC15H10FN3O2
Molecular Weight283.26 g/mol
Exact Mass283.08
IUPAC Name2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1c(=O)oc2cc(N)ccc21
InChIInChI=1S/C15H10FN3O2/c16-11-2-1-9(7-17)10(5-11)8-19-13-4-3-12(18)6-14(13)21-15(19)20/h1-6H,8,18H2
InChIKeyNNJPUDTWAUJHOQ-UHFFFAOYSA-N
XLogP2.24
TPSA84.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 103759989
2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 8986663
6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one
CID 82092548
5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile
CID 54965994
2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile
CID 82357369
2-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-4-fluorobenzonitrile
CID 114014805
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one
CID 64765748
3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 79787910
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 6485818
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetic acid
CID 61307519
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 43447883

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile (CID 107905067) is 2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1Cn1c(=O)oc2cc(N)ccc21.
What is the InChIKey of 2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is NNJPUDTWAUJHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O2/c16-11-2-1-9(7-17)10(5-11)8-19-13-4-3-12(18)6-14(13)21-15(19)20/h1-6H,8,18H2.
What are the key properties of 2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile?
2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 283.26 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107905067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).