4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one

C11H11N5O3 — CID 107143727

IUPAC4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one
SMILESO=C1CC(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)CN1
InChIInChI=1S/C11H11N5O3/c17-10-3-6(5-12-10)13-11-14-8-2-1-7(16(18)19)4-9(8)15-11/h1-2,4,6H,3,5H2,(H,12,17)(H2,13,14,15)
InChIKeyPHKZJJHGMLYIRH-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.77
Rot. Bonds3

About 4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one

4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one (PubChem CID 107143727) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one
PubChem CID107143727
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one
SMILESO=C1CC(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)CN1
InChIInChI=1S/C11H11N5O3/c17-10-3-6(5-12-10)13-11-14-8-2-1-7(16(18)19)4-9(8)15-11/h1-2,4,6H,3,5H2,(H,12,17)(H2,13,14,15)
InChIKeyPHKZJJHGMLYIRH-UHFFFAOYSA-N
XLogP0.77
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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CID 7195
2-Guanidino-5-nitrobenzimidazole
CID 3246448
2-Methyl-5-nitrobenzimidazole
CID 74524
1H-Benzimidazole, 6-nitro-, nitrate (1:1)
CID 119743
2-Amino-5-nitrobenzimidazole
CID 5220052
1-{4-[(1-methyl-5-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}butan-1-one
CID 4886315
2-Propyl-5-nitrobenzoimidazole
CID 838516
6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole
CID 3096126
6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole
CID 4829324
N-((R)-2-((S)-2-(1H-benzo[d]imidazol-2-yl)pyrrolidine-1-carbonyl)pentyl)-N-hydroxyformamide
CID 44570530
N-(1H-benzimidazol-2-ylmethyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1509852
1H-Benzimidazole, 2-ethoxy-5-nitro-
CID 3022144

Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one?
The IUPAC name of 4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one (CID 107143727) is 4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one is O=C1CC(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)CN1.
What is the InChIKey of 4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one?
The InChIKey is PHKZJJHGMLYIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c17-10-3-6(5-12-10)13-11-14-8-2-1-7(16(18)19)4-9(8)15-11/h1-2,4,6H,3,5H2,(H,12,17)(H2,13,14,15).
What are the key properties of 4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one?
4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one has a molecular weight of 261.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 107143727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).