1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione

C14H13N3O2 — CID 60975491

IUPAC1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)c2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C14H13N3O2/c1-8-7-12(18)17(14(8)19)9(2)13-15-10-5-3-4-6-11(10)16-13/h3-7,9H,1-2H3,(H,15,16)
InChIKeyHBUVAFJEFRWRLR-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.94
Rot. Bonds2

About 1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione

1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione (PubChem CID 60975491) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione
PubChem CID60975491
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)c2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C14H13N3O2/c1-8-7-12(18)17(14(8)19)9(2)13-15-10-5-3-4-6-11(10)16-13/h3-7,9H,1-2H3,(H,15,16)
InChIKeyHBUVAFJEFRWRLR-UHFFFAOYSA-N
XLogP1.94
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1H-benzimidazol-2-yl)ethyl]piperidine-2,6-dione
CID 60975490
1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione
CID 60975345
4-[1-(1H-benzimidazol-2-yl)ethyl]-1,2,4-triazolidine-3,5-dione
CID 107409781
2-propan-2-yl-1H-benzimidazole
CID 22121
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]azanium
CID 7008225
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
2-[1-(3,5-dimethylpiperidin-1-yl)ethyl]-1H-benzimidazole
CID 82336437
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
N-[1-(1H-benzimidazol-2-yl)ethyl]propane-2-sulfonamide
CID 62669154
(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dihydrochloride
CID 112756298

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione (CID 60975491) is 1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(C(C)c2nc3ccccc3[nH]2)C1=O.
What is the InChIKey of 1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione?
The InChIKey is HBUVAFJEFRWRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-8-7-12(18)17(14(8)19)9(2)13-15-10-5-3-4-6-11(10)16-13/h3-7,9H,1-2H3,(H,15,16).
What are the key properties of 1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione?
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione has a molecular weight of 255.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 60975491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).