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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).