2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole

C13H16N4O3 — CID 102954476

IUPAC2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole
SMILESCC1CCNCC1Oc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H16N4O3/c1-8-4-5-14-7-12(8)20-13-15-10-3-2-9(17(18)19)6-11(10)16-13/h2-3,6,8,12,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyNATUYELKGCVWCX-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.85
Rot. Bonds3

About 2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole

2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole (PubChem CID 102954476) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole
PubChem CID102954476
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole
SMILESCC1CCNCC1Oc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H16N4O3/c1-8-4-5-14-7-12(8)20-13-15-10-3-2-9(17(18)19)6-11(10)16-13/h2-3,6,8,12,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyNATUYELKGCVWCX-UHFFFAOYSA-N
XLogP1.85
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
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

3-(2,4-dinitrophenoxy)-4-methylpiperidine
CID 102954668
6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole
CID 71636026
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
2-methyl-6-(4-methylpiperidin-3-yl)oxy-3-nitropyridine
CID 102954630
6-(4-methylpiperidin-3-yl)oxy-3-nitropyridine-2-carbonitrile
CID 103473371
6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole
CID 97177995
3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
CID 114680961
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
3-(2-fluoro-4-nitrophenoxy)pyrrolidine
CID 62328282
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride
CID 71636023

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole (CID 102954476) is 2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole is CC1CCNCC1Oc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole?
The InChIKey is NATUYELKGCVWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-4-5-14-7-12(8)20-13-15-10-3-2-9(17(18)19)6-11(10)16-13/h2-3,6,8,12,14H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole?
2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole has a molecular weight of 276.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole is sourced from PubChem (CID 102954476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).