6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate

C11H16ClN3O5S — CID 76851545

IUPAC6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate
SMILESClc1ccc2nc(C3CCCN3)[nH]c2c1.O.O=S(=O)(O)O
InChIInChI=1S/C11H12ClN3.H2O4S.H2O/c12-7-3-4-8-10(6-7)15-11(14-8)9-2-1-5-13-9;1-5(2,3)4;/h3-4,6,9,13H,1-2,5H2,(H,14,15);(H2,1,2,3,4);1H2
InChIKeySOIOUNBGARJNRR-UHFFFAOYSA-N
MW337.79 g/mol
LogP1.16
Rot. Bonds1

About 6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate

6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate (PubChem CID 76851545) has the molecular formula C11H16ClN3O5S and a molecular weight of 337.79 g/mol. Its IUPAC name is 6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate.

Molecular Properties

Compound Name6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate
PubChem CID76851545
Molecular FormulaC11H16ClN3O5S
Molecular Weight337.79 g/mol
Exact Mass337.05
IUPAC Name6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate
SMILESClc1ccc2nc(C3CCCN3)[nH]c2c1.O.O=S(=O)(O)O
InChIInChI=1S/C11H12ClN3.H2O4S.H2O/c12-7-3-4-8-10(6-7)15-11(14-8)9-2-1-5-13-9;1-5(2,3)4;/h3-4,6,9,13H,1-2,5H2,(H,14,15);(H2,1,2,3,4);1H2
InChIKeySOIOUNBGARJNRR-UHFFFAOYSA-N
XLogP1.16
TPSA146.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-pyrrolidin-2-yl]-6-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazole
CID 59236993
6-methoxy-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 83857632
2-[(2S)-pyrrolidin-2-yl]-6-(trifluoromethoxy)-1H-benzimidazole
CID 86637332
6-pyridin-4-yl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 67062568
6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole
CID 144601474
6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole
CID 68575123
5-fluoro-6-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 83857633
2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 66470272
3,7-dichloro-1H-quinoxalin-2-one
CID 131843116
2-[(2S)-pyrrolidin-2-yl]-6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazole
CID 59450040
6-chloro-2-(2-methylcyclopropyl)-1H-benzimidazole
CID 60648934
6-[(2S)-1-(4-cyclopropylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 118536301

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate?
The IUPAC name of 6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate (CID 76851545) is 6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate.
What is the SMILES notation for 6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate?
The canonical SMILES for 6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate is Clc1ccc2nc(C3CCCN3)[nH]c2c1.O.O=S(=O)(O)O.
What is the InChIKey of 6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate?
The InChIKey is SOIOUNBGARJNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3.H2O4S.H2O/c12-7-3-4-8-10(6-7)15-11(14-8)9-2-1-5-13-9;1-5(2,3)4;/h3-4,6,9,13H,1-2,5H2,(H,14,15);(H2,1,2,3,4);1H2.
What are the key properties of 6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate?
6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate has a molecular weight of 337.79 g/mol, XLogP of 1.16, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate is sourced from PubChem (CID 76851545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).