3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile

C13H14N4O — CID 79961947

IUPAC3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile
SMILESCCCN1C(=O)N=C(N)C1c1cccc(C#N)c1
InChIInChI=1S/C13H14N4O/c1-2-6-17-11(12(15)16-13(17)18)10-5-3-4-9(7-10)8-14/h3-5,7,11H,2,6H2,1H3,(H2,15,16,18)
InChIKeyUAILOHYGPHZQJM-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.80
Rot. Bonds3

About 3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile

3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile (PubChem CID 79961947) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile
PubChem CID79961947
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile
SMILESCCCN1C(=O)N=C(N)C1c1cccc(C#N)c1
InChIInChI=1S/C13H14N4O/c1-2-6-17-11(12(15)16-13(17)18)10-5-3-4-9(7-10)8-14/h3-5,7,11H,2,6H2,1H3,(H2,15,16,18)
InChIKeyUAILOHYGPHZQJM-UHFFFAOYSA-N
XLogP1.80
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-4-naphthalen-2-yl-3-propyl-4H-imidazol-2-one
CID 79961605
5-amino-4-naphthalen-1-yl-3-propyl-4H-imidazol-2-one
CID 79960476
5-amino-4-(5-bromo-3-pyridinyl)-3-propyl-4H-imidazol-2-one
CID 113469934
5-amino-4-(4,5-dibromothiophen-2-yl)-3-propyl-4H-imidazol-2-one
CID 102845835
5-amino-4-(4-bromothiophen-2-yl)-3-propyl-4H-imidazol-2-one
CID 79959888
5-amino-4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-propyl-4H-imidazol-2-one
CID 79960816
5-amino-4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-propyl-4H-imidazol-2-one
CID 79960240
5-amino-4-[3-(methoxymethyl)phenyl]-3-methyl-4H-imidazol-2-one
CID 79961251
5-amino-3-propyl-4-(1,3,5-trimethylpyrazol-4-yl)-4H-imidazol-2-one
CID 79961779
5-amino-4-(3-methylphenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967121
5-amino-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-methoxyethyl)-4H-imidazol-2-one
CID 79973133
5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one
CID 115530438

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile?
The IUPAC name of 3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile (CID 79961947) is 3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile.
What is the SMILES notation for 3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile?
The canonical SMILES for 3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile is CCCN1C(=O)N=C(N)C1c1cccc(C#N)c1.
What is the InChIKey of 3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile?
The InChIKey is UAILOHYGPHZQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-6-17-11(12(15)16-13(17)18)10-5-3-4-9(7-10)8-14/h3-5,7,11H,2,6H2,1H3,(H2,15,16,18).
What are the key properties of 3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile?
3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile is sourced from PubChem (CID 79961947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).