2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile

C13H14N4O — CID 104715045

IUPAC2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(N)n(C3CCCOC3)c2c1
InChIInChI=1S/C13H14N4O/c14-7-9-3-4-11-12(6-9)17(13(15)16-11)10-2-1-5-18-8-10/h3-4,6,10H,1-2,5,8H2,(H2,15,16)
InChIKeyVHPCHCCPCPGYNN-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.84
Rot. Bonds1

About 2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile

2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile (PubChem CID 104715045) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile
PubChem CID104715045
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(N)n(C3CCCOC3)c2c1
InChIInChI=1S/C13H14N4O/c14-7-9-3-4-11-12(6-9)17(13(15)16-11)10-2-1-5-18-8-10/h3-4,6,10H,1-2,5,8H2,(H2,15,16)
InChIKeyVHPCHCCPCPGYNN-UHFFFAOYSA-N
XLogP1.84
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile (CID 104715045) is 2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile is N#Cc1ccc2nc(N)n(C3CCCOC3)c2c1.
What is the InChIKey of 2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile?
The InChIKey is VHPCHCCPCPGYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-7-9-3-4-11-12(6-9)17(13(15)16-11)10-2-1-5-18-8-10/h3-4,6,10H,1-2,5,8H2,(H2,15,16).
What are the key properties of 2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile?
2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).