5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride

C13H16Cl3N5O2 — CID 135144731

IUPAC5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride
SMILESCCn1c(N2CCNCC2)nc2c([N+](=O)[O-])c(Cl)c(Cl)cc21.Cl
InChIInChI=1S/C13H15Cl2N5O2.ClH/c1-2-19-9-7-8(14)10(15)12(20(21)22)11(9)17-13(19)18-5-3-16-4-6-18;/h7,16H,2-6H2,1H3;1H
InChIKeyZWCFFSLCFYIGLL-UHFFFAOYSA-N
MW380.66 g/mol
LogP3.10
Rot. Bonds3

About 5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride

5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride (PubChem CID 135144731) has the molecular formula C13H16Cl3N5O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is 5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride.

Molecular Properties

Compound Name5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride
PubChem CID135144731
Molecular FormulaC13H16Cl3N5O2
Molecular Weight380.66 g/mol
Exact Mass379.04
IUPAC Name5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride
SMILESCCn1c(N2CCNCC2)nc2c([N+](=O)[O-])c(Cl)c(Cl)cc21.Cl
InChIInChI=1S/C13H15Cl2N5O2.ClH/c1-2-19-9-7-8(14)10(15)12(20(21)22)11(9)17-13(19)18-5-3-16-4-6-18;/h7,16H,2-6H2,1H3;1H
InChIKeyZWCFFSLCFYIGLL-UHFFFAOYSA-N
XLogP3.10
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144674
1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine
CID 162138792
2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
CID 135144665
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
CID 118524567
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
CID 118524557
3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride
CID 118524551
5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole
CID 135161128
5,6-dibromo-1-ethyl-2-piperazin-1-yl-4-(trifluoromethyl)benzimidazole
CID 118524545
5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole
CID 121269988
1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
CID 2957371
9-ethyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 82463704
5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
CID 118524536

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride?
The IUPAC name of 5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride (CID 135144731) is 5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride.
What is the SMILES notation for 5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride?
The canonical SMILES for 5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride is CCn1c(N2CCNCC2)nc2c([N+](=O)[O-])c(Cl)c(Cl)cc21.Cl.
What is the InChIKey of 5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride?
The InChIKey is ZWCFFSLCFYIGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N5O2.ClH/c1-2-19-9-7-8(14)10(15)12(20(21)22)11(9)17-13(19)18-5-3-16-4-6-18;/h7,16H,2-6H2,1H3;1H.
What are the key properties of 5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride?
5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride has a molecular weight of 380.66 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride is sourced from PubChem (CID 135144731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).