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

C13H10N4O — CID 114018084

IUPAC2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile
SMILESC#CCN1C(=O)N=C(N)C1c1ccccc1C#N
InChIInChI=1S/C13H10N4O/c1-2-7-17-11(12(15)16-13(17)18)10-6-4-3-5-9(10)8-14/h1,3-6,11H,7H2,(H2,15,16,18)
InChIKeyZOPFQZNJDVAYKC-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.03
Rot. Bonds2

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

2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile (PubChem CID 114018084) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile.

Molecular Properties

Compound Name2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile
PubChem CID114018084
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile
SMILESC#CCN1C(=O)N=C(N)C1c1ccccc1C#N
InChIInChI=1S/C13H10N4O/c1-2-7-17-11(12(15)16-13(17)18)10-6-4-3-5-9(10)8-14/h1,3-6,11H,7H2,(H2,15,16,18)
InChIKeyZOPFQZNJDVAYKC-UHFFFAOYSA-N
XLogP1.03
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-3-methyl-2-oxo-4H-imidazol-4-yl)benzonitrile
CID 107937146
5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
CID 79968099
5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
CID 115525853
5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one
CID 79972184
5-amino-4-(4-ethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one
CID 79967529
5-amino-3-ethyl-4-(2-ethylphenyl)-4H-imidazol-2-one
CID 79967176
5-amino-3-ethyl-4-(2-fluorophenyl)-4H-imidazol-2-one
CID 79961456
5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one
CID 79967064
3-(5-amino-2-oxo-3-propyl-4H-imidazol-4-yl)benzonitrile
CID 79961947
5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one
CID 114420923
7-oxocyclohepta-1,3,5-triene-1-carbonitrile
CID 582961
5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one
CID 114420658

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile?
The IUPAC name of 2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile (CID 114018084) is 2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile.
What is the SMILES notation for 2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile?
The canonical SMILES for 2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile is C#CCN1C(=O)N=C(N)C1c1ccccc1C#N.
What is the InChIKey of 2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile?
The InChIKey is ZOPFQZNJDVAYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O/c1-2-7-17-11(12(15)16-13(17)18)10-6-4-3-5-9(10)8-14/h1,3-6,11H,7H2,(H2,15,16,18).
What are the key properties of 2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile?
2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile has a molecular weight of 238.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile is sourced from PubChem (CID 114018084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).