5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole

C14H15Cl2N3 — CID 153284016

IUPAC5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole
SMILESClc1cc2ncn(C/C=C/[C@@H]3CCCN3)c2cc1Cl
InChIInChI=1S/C14H15Cl2N3/c15-11-7-13-14(8-12(11)16)19(9-18-13)6-2-4-10-3-1-5-17-10/h2,4,7-10,17H,1,3,5-6H2/b4-2+/t10-/m0/s1
InChIKeyFLPQSXFABKWSJF-YWNRKNDBSA-N
MW296.20 g/mol
LogP3.65
Rot. Bonds3

About 5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole

5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole (PubChem CID 153284016) has the molecular formula C14H15Cl2N3 and a molecular weight of 296.20 g/mol. Its IUPAC name is 5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole
PubChem CID153284016
Molecular FormulaC14H15Cl2N3
Molecular Weight296.20 g/mol
Exact Mass295.06
IUPAC Name5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole
SMILESClc1cc2ncn(C/C=C/[C@@H]3CCCN3)c2cc1Cl
InChIInChI=1S/C14H15Cl2N3/c15-11-7-13-14(8-12(11)16)19(9-18-13)6-2-4-10-3-1-5-17-10/h2,4,7-10,17H,1,3,5-6H2/b4-2+/t10-/m0/s1
InChIKeyFLPQSXFABKWSJF-YWNRKNDBSA-N
XLogP3.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 153284028
(2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 142746501
(2R,3S)-2-[(2Z)-3-(5,6-dichlorobenzimidazol-1-yl)-2-methoxyiminopropyl]piperidin-3-ol
CID 126730847
5,6-dichloro-1-ethylbenzimidazole;5,6-dichloro-1-methylbenzimidazole
CID 67605754
4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine
CID 77110646
(2R,3S)-2-[3-(6-chloroimidazo[4,5-c]pyridin-1-yl)propyl]piperidin-3-ol
CID 135304307
6-chloro-1-prop-2-enyl-5-(trifluoromethyl)benzimidazole
CID 22342371
(2R,3S)-2-[3-(6-chloroimidazo[4,5-c]pyridin-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 142746476
(2R,3S)-2-[3-(5,6-dibromobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304190
1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one
CID 126716140
2-[(Z)-pent-1-enyl]pyrrolidine
CID 55300671
(Z)-4-pyrrolidin-2-ylbut-3-en-1-amine
CID 117267558

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole?
The IUPAC name of 5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole (CID 153284016) is 5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole.
What is the SMILES notation for 5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole?
The canonical SMILES for 5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole is Clc1cc2ncn(C/C=C/[C@@H]3CCCN3)c2cc1Cl.
What is the InChIKey of 5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole?
The InChIKey is FLPQSXFABKWSJF-YWNRKNDBSA-N. The full InChI is InChI=1S/C14H15Cl2N3/c15-11-7-13-14(8-12(11)16)19(9-18-13)6-2-4-10-3-1-5-17-10/h2,4,7-10,17H,1,3,5-6H2/b4-2+/t10-/m0/s1.
What are the key properties of 5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole?
5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole has a molecular weight of 296.20 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole is sourced from PubChem (CID 153284016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).