5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one

C12H15N3O — CID 79967064

IUPAC5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1C1CC=CCC1
InChIInChI=1S/C12H15N3O/c1-2-8-15-10(11(13)14-12(15)16)9-6-4-3-5-7-9/h1,3-4,9-10H,5-8H2,(H2,13,14,16)
InChIKeyWSARERVQEHMEGV-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.14
Rot. Bonds2

About 5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one

5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one (PubChem CID 79967064) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one
PubChem CID79967064
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1C1CC=CCC1
InChIInChI=1S/C12H15N3O/c1-2-8-15-10(11(13)14-12(15)16)9-6-4-3-5-7-9/h1,3-4,9-10H,5-8H2,(H2,13,14,16)
InChIKeyWSARERVQEHMEGV-UHFFFAOYSA-N
XLogP1.14
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one?
The IUPAC name of 5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one (CID 79967064) is 5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one?
The canonical SMILES for 5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one is C#CCN1C(=O)N=C(N)C1C1CC=CCC1.
What is the InChIKey of 5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one?
The InChIKey is WSARERVQEHMEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-8-15-10(11(13)14-12(15)16)9-6-4-3-5-7-9/h1,3-4,9-10H,5-8H2,(H2,13,14,16).
What are the key properties of 5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one?
5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one has a molecular weight of 217.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one is sourced from PubChem (CID 79967064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).