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

C15H21N5O3 — CID 2957371

IUPAC1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21
InChIInChI=1S/C15H21N5O3/c1-3-18-12-9-11(17-7-5-16-6-8-17)14(20(22)23)10-13(12)19(4-2)15(18)21/h9-10,16H,3-8H2,1-2H3
InChIKeyWRQKKSXNXWTCCZ-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.16
Rot. Bonds4

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

1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one (PubChem CID 2957371) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
PubChem CID2957371
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21
InChIInChI=1S/C15H21N5O3/c1-3-18-12-9-11(17-7-5-16-6-8-17)14(20(22)23)10-13(12)19(4-2)15(18)21/h9-10,16H,3-8H2,1-2H3
InChIKeyWRQKKSXNXWTCCZ-UHFFFAOYSA-N
XLogP1.16
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.16
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'}

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Related Compounds

1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 3721186
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
CID 2929455
4-nitro-3-piperazin-1-ylbenzaldehyde
CID 175320617
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one
CID 3094159
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-(2,5-dimethyl-3-nitrophenyl)piperazine
CID 4738795
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(2-nitro-4-propan-2-ylphenyl)piperazine
CID 146771936
1-(2,5-dichloro-4-nitrophenyl)piperazine
CID 165124690
4-methyl-2-nitro-6-piperazin-1-ylphenol
CID 4738823

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one (CID 2957371) is 1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one is CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21.
What is the InChIKey of 1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one?
The InChIKey is WRQKKSXNXWTCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-3-18-12-9-11(17-7-5-16-6-8-17)14(20(22)23)10-13(12)19(4-2)15(18)21/h9-10,16H,3-8H2,1-2H3.
What are the key properties of 1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one?
1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one has a molecular weight of 319.37 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one is sourced from PubChem (CID 2957371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).