1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile

C13H6FN5O — CID 75499870

IUPAC1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(Cc2nc3cc(F)ccc3o2)c1C#N
InChIInChI=1S/C13H6FN5O/c14-8-1-2-12-9(3-8)18-13(20-12)6-19-7-17-10(4-15)11(19)5-16/h1-3,7H,6H2
InChIKeyKFOFSGJJDULEKZ-UHFFFAOYSA-N
MW267.22 g/mol
LogP1.96
Rot. Bonds2

About 1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile

1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 75499870) has the molecular formula C13H6FN5O and a molecular weight of 267.22 g/mol. Its IUPAC name is 1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID75499870
Molecular FormulaC13H6FN5O
Molecular Weight267.22 g/mol
Exact Mass267.06
IUPAC Name1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(Cc2nc3cc(F)ccc3o2)c1C#N
InChIInChI=1S/C13H6FN5O/c14-8-1-2-12-9(3-8)18-13(20-12)6-19-7-17-10(4-15)11(19)5-16/h1-3,7H,6H2
InChIKeyKFOFSGJJDULEKZ-UHFFFAOYSA-N
XLogP1.96
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]imidazole-4,5-dicarbonitrile
CID 112595538
5-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 86785416
2-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]benzonitrile
CID 155949034
5-fluoro-2-propyl-1,3-benzoxazole
CID 82229772
1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile
CID 115944692
1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595718
5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione
CID 71969989
1-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpropan-2-amine
CID 64792869
1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595657
1-(pyridin-2-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595443
1-(1,3-thiazol-4-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595584
1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595464

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile (CID 75499870) is 1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(Cc2nc3cc(F)ccc3o2)c1C#N.
What is the InChIKey of 1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is KFOFSGJJDULEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6FN5O/c14-8-1-2-12-9(3-8)18-13(20-12)6-19-7-17-10(4-15)11(19)5-16/h1-3,7H,6H2.
What are the key properties of 1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile?
1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 267.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 75499870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).