1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione

C13H9Cl2N3O2 — CID 11846517

IUPAC1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C13H9Cl2N3O2/c14-7-5-9-10(6-8(7)15)17-11(16-9)3-4-18-12(19)1-2-13(18)20/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyYYHVTQXEDWJUIS-UHFFFAOYSA-N
MW310.14 g/mol
LogP2.34
Rot. Bonds3

About 1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione

1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione (PubChem CID 11846517) has the molecular formula C13H9Cl2N3O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione
PubChem CID11846517
Molecular FormulaC13H9Cl2N3O2
Molecular Weight310.14 g/mol
Exact Mass309.01
IUPAC Name1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C13H9Cl2N3O2/c14-7-5-9-10(6-8(7)15)17-11(16-9)3-4-18-12(19)1-2-13(18)20/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyYYHVTQXEDWJUIS-UHFFFAOYSA-N
XLogP2.34
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.34
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

5,6-dichloro-2-(2-chloroethyl)-1H-benzimidazole
CID 82004888
3-(5,6-dichloro-1H-benzimidazol-2-yl)propanoic acid
CID 13042082
(5,6-dichloro-1H-benzimidazol-2-yl)methanethiol
CID 102056508
4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoic acid
CID 82001975
5-(5,6-dichloro-1H-benzimidazol-2-yl)pentanoic acid
CID 82001351
5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole
CID 82003888
5,6-dichloro-2-[2-(4-methylphenyl)ethyl]-1H-benzimidazole
CID 39158463
5,6-dichloro-2-(2-thiophen-2-ylethyl)-1H-benzimidazole
CID 11846692
5,6-dichloro-2-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole
CID 82005586
1-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexan-1-amine
CID 82003974
5,6-dichloro-2-(cyclohexylmethyl)-1H-benzimidazole
CID 82005203
3-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-1,3-benzoxazol-2-one
CID 46990315

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione (CID 11846517) is 1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCc1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione?
The InChIKey is YYHVTQXEDWJUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O2/c14-7-5-9-10(6-8(7)15)17-11(16-9)3-4-18-12(19)1-2-13(18)20/h1-2,5-6H,3-4H2,(H,16,17).
What are the key properties of 1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione?
1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione has a molecular weight of 310.14 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 11846517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).