2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one

C15H19N3O — CID 67937781

IUPAC2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCCC=CC1Nc2cc3c(cc2N1)C(C)(C)C(=O)N3
InChIInChI=1S/C15H19N3O/c1-4-5-6-13-16-11-7-9-10(8-12(11)17-13)18-14(19)15(9,2)3/h5-8,13,16-17H,4H2,1-3H3,(H,18,19)
InChIKeyVJTSVKPVQLHACS-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.05
Rot. Bonds2

About 2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one

2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 67937781) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
PubChem CID67937781
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCCC=CC1Nc2cc3c(cc2N1)C(C)(C)C(=O)N3
InChIInChI=1S/C15H19N3O/c1-4-5-6-13-16-11-7-9-10(8-12(11)17-13)18-14(19)15(9,2)3/h5-8,13,16-17H,4H2,1-3H3,(H,18,19)
InChIKeyVJTSVKPVQLHACS-UHFFFAOYSA-N
XLogP3.05
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one (CID 67937781) is 2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one is CCC=CC1Nc2cc3c(cc2N1)C(C)(C)C(=O)N3.
What is the InChIKey of 2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is VJTSVKPVQLHACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-5-6-13-16-11-7-9-10(8-12(11)17-13)18-14(19)15(9,2)3/h5-8,13,16-17H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 257.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 67937781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).