2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole

C13H17N5O2 — CID 4915687

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole
SMILESCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1
InChIInChI=1S/C13H17N5O2/c1-16-4-6-17(7-5-16)9-13-14-11-3-2-10(18(19)20)8-12(11)15-13/h2-3,8H,4-7,9H2,1H3,(H,14,15)
InChIKeyITBOEPWKLBPATD-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.22
Rot. Bonds3

About 2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole

2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole (PubChem CID 4915687) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole
PubChem CID4915687
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole
SMILESCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1
InChIInChI=1S/C13H17N5O2/c1-16-4-6-17(7-5-16)9-13-14-11-3-2-10(18(19)20)8-12(11)15-13/h2-3,8H,4-7,9H2,1H3,(H,14,15)
InChIKeyITBOEPWKLBPATD-UHFFFAOYSA-N
XLogP1.22
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
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

2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
CID 145237934
CID 145237934
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 110187118
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
6-[(4-methylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
CID 82336757
6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 126509340
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole (CID 4915687) is 2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole is CN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole?
The InChIKey is ITBOEPWKLBPATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-16-4-6-17(7-5-16)9-13-14-11-3-2-10(18(19)20)8-12(11)15-13/h2-3,8H,4-7,9H2,1H3,(H,14,15).
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole?
2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole has a molecular weight of 275.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole is sourced from PubChem (CID 4915687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).