3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile

C17H19N3O — CID 58827054

IUPAC3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile
SMILESCCCCOc1cc(C#N)ccc1C1CCc2cncn21
InChIInChI=1S/C17H19N3O/c1-2-3-8-21-17-9-13(10-18)4-6-15(17)16-7-5-14-11-19-12-20(14)16/h4,6,9,11-12,16H,2-3,5,7-8H2,1H3
InChIKeyARRNDOIBYYQECU-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.47
Rot. Bonds5

About 3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile

3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile (PubChem CID 58827054) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile.

Molecular Properties

Compound Name3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile
PubChem CID58827054
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile
SMILESCCCCOc1cc(C#N)ccc1C1CCc2cncn21
InChIInChI=1S/C17H19N3O/c1-2-3-8-21-17-9-13(10-18)4-6-15(17)16-7-5-14-11-19-12-20(14)16/h4,6,9,11-12,16H,2-3,5,7-8H2,1H3
InChIKeyARRNDOIBYYQECU-UHFFFAOYSA-N
XLogP3.47
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile?
The IUPAC name of 3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile (CID 58827054) is 3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile.
What is the SMILES notation for 3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile?
The canonical SMILES for 3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile is CCCCOc1cc(C#N)ccc1C1CCc2cncn21.
What is the InChIKey of 3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile?
The InChIKey is ARRNDOIBYYQECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-3-8-21-17-9-13(10-18)4-6-15(17)16-7-5-14-11-19-12-20(14)16/h4,6,9,11-12,16H,2-3,5,7-8H2,1H3.
What are the key properties of 3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile?
3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile is sourced from PubChem (CID 58827054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).