6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole

C18H17ClN4O2 — CID 124886715

IUPAC6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(CN2CCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C18H17ClN4O2/c19-13-5-8-15-16(10-13)21-18(20-15)17-2-1-9-22(17)11-12-3-6-14(7-4-12)23(24)25/h3-8,10,17H,1-2,9,11H2,(H,20,21)/t17-/m0/s1
InChIKeyIEMSPSPSVHSUIY-KRWDZBQOSA-N
MW356.81 g/mol
LogP4.46
Rot. Bonds4

About 6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole

6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 124886715) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID124886715
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(CN2CCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C18H17ClN4O2/c19-13-5-8-15-16(10-13)21-18(20-15)17-2-1-9-22(17)11-12-3-6-14(7-4-12)23(24)25/h3-8,10,17H,1-2,9,11H2,(H,20,21)/t17-/m0/s1
InChIKeyIEMSPSPSVHSUIY-KRWDZBQOSA-N
XLogP4.46
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-((6-chloro-1H-benzo[d]imidazol-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamidine
CID 11652744
2-(4-Chlorophenyl)-5-nitrobenzimidazole
CID 376353
4-(4-chloro-1H-1,3-benzodiazol-2-yl)aniline
CID 774877
3-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-5-phenyl-pyrrol-2-amine
CID 71450630
3-(1H-benzimidazol-2-yl)-1-(4-chlorophenyl)-5-phenyl-pyrrol-2-amine
CID 71459696
N-[4-(6-chloro-5-nitro-1H-benzimidazol-2-yl)phenyl]acetamide
CID 135416829
4-[1-(2-Chloro-4-fluorobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
CID 588745
(2E)-2-(1H-benzimidazol-2-yl)-3-[3-nitro-4-(pyrrolidin-1-yl)phenyl]prop-2-enenitrile
CID 5936209
N-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]propanamide
CID 3164149
N'-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine
CID 9934686
2-(4-Nitrophenyl)-5,6-dichloro benzimidazole
CID 15541800
2-(4-Aminophenyl)-5,6-dichloro benzimidazole
CID 15541801

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole (CID 124886715) is 6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole is O=[N+]([O-])c1ccc(CN2CCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)cc1.
What is the InChIKey of 6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is IEMSPSPSVHSUIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c19-13-5-8-15-16(10-13)21-18(20-15)17-2-1-9-22(17)11-12-3-6-14(7-4-12)23(24)25/h3-8,10,17H,1-2,9,11H2,(H,20,21)/t17-/m0/s1.
What are the key properties of 6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole?
6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 356.81 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 124886715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).