1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one

C13H17N5O3 — CID 2954158

IUPAC1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21
InChIInChI=1S/C13H17N5O3/c1-15-9-7-11(17-5-3-14-4-6-17)12(18(20)21)8-10(9)16(2)13(15)19/h7-8,14H,3-6H2,1-2H3
InChIKeyJYXDFYWIKLODDC-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.19
Rot. Bonds2

About 1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one

1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one (PubChem CID 2954158) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
PubChem CID2954158
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21
InChIInChI=1S/C13H17N5O3/c1-15-9-7-11(17-5-3-14-4-6-17)12(18(20)21)8-10(9)16(2)13(15)19/h7-8,14H,3-6H2,1-2H3
InChIKeyJYXDFYWIKLODDC-UHFFFAOYSA-N
XLogP0.19
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

2H-Benzimidazol-2-one, 1,3-dihydro-5-nitro-
CID 3725611
N-(2-Nitrophenyl)-N'-[3-(1-pyrrolidinyl)propyl]urea
CID 2968203
N-ethyl-5-(4-methyl-1-piperazinyl)-2-nitroaniline
CID 2974347
1,3-diethyl-5-nitro-1,3-dihydro-2H-benzimidazol-2-one
CID 703851
5-[(2-hydroxyethyl)amino]-6-nitro-1,3-dihydro-2H-benzimidazol-2-one
CID 3094156
1,3-dimethyl-5-nitro-6-[4-(propylsulfonyl)piperazin-1-yl]-1,3-dihydro-2H-benzimidazol-2-one
CID 3319585
2-Oxo-2,3-dihydro-benzoimidazole-1-carboxylic acid (1-methyl-piperidin-4-yl)-amide
CID 14762867
1,3-diethyl-5-nitro-6-(piperazin-1-yl)-1,3-dihydro-2H-benzimidazol-2-one
CID 2957371
N-[2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-nitrophenyl)urea
CID 24761371
Urea, 1,1-dimethyl-3-(2,4-dinitrophenyl)-
CID 99179
5-amino-1,3-dimethyl-6-(piperidin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 5303272
1-methyl-5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 606305

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one (CID 2954158) is 1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21.
What is the InChIKey of 1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one?
The InChIKey is JYXDFYWIKLODDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-15-9-7-11(17-5-3-14-4-6-17)12(18(20)21)8-10(9)16(2)13(15)19/h7-8,14H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one?
1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one has a molecular weight of 291.31 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one is sourced from PubChem (CID 2954158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).