5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole

C15H20ClN5O2 — CID 15291316

IUPAC5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(N2CCN(C)CC2)nc2cc(Cl)c([N+](=O)[O-])cc21
InChIInChI=1S/C15H20ClN5O2/c1-10(2)20-14-9-13(21(22)23)11(16)8-12(14)17-15(20)19-6-4-18(3)5-7-19/h8-10H,4-7H2,1-3H3
InChIKeyGLYYFPYIBMGDOM-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.93
Rot. Bonds3

About 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole

5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole (PubChem CID 15291316) has the molecular formula C15H20ClN5O2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole
PubChem CID15291316
Molecular FormulaC15H20ClN5O2
Molecular Weight337.81 g/mol
Exact Mass337.13
IUPAC Name5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(N2CCN(C)CC2)nc2cc(Cl)c([N+](=O)[O-])cc21
InChIInChI=1S/C15H20ClN5O2/c1-10(2)20-14-9-13(21(22)23)11(16)8-12(14)17-15(20)19-6-4-18(3)5-7-19/h8-10H,4-7H2,1-3H3
InChIKeyGLYYFPYIBMGDOM-UHFFFAOYSA-N
XLogP2.93
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.93
H-Bond Donors ≤ 50
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

bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine
CID 10459925
1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
CID 176669342
6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 21354525
4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine
CID 50881357
5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine
CID 135239325
2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline
CID 50881285
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583
3-(4-methylpiperazin-1-yl)-5-nitroquinoline
CID 52937806
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46265115
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole?
The IUPAC name of 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole (CID 15291316) is 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole?
The canonical SMILES for 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole is CC(C)n1c(N2CCN(C)CC2)nc2cc(Cl)c([N+](=O)[O-])cc21.
What is the InChIKey of 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole?
The InChIKey is GLYYFPYIBMGDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O2/c1-10(2)20-14-9-13(21(22)23)11(16)8-12(14)17-15(20)19-6-4-18(3)5-7-19/h8-10H,4-7H2,1-3H3.
What are the key properties of 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole?
5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole has a molecular weight of 337.81 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 15291316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).