1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole

C14H16N4O2 — CID 10901729

IUPAC1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole
SMILESCN1CCC=C(c2nc3ccc([N+](=O)[O-])cc3n2C)C1
InChIInChI=1S/C14H16N4O2/c1-16-7-3-4-10(9-16)14-15-12-6-5-11(18(19)20)8-13(12)17(14)2/h4-6,8H,3,7,9H2,1-2H3
InChIKeyLMACHGUOGOYQQV-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.20
Rot. Bonds2

About 1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole

1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole (PubChem CID 10901729) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole.

Molecular Properties

Compound Name1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole
PubChem CID10901729
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole
SMILESCN1CCC=C(c2nc3ccc([N+](=O)[O-])cc3n2C)C1
InChIInChI=1S/C14H16N4O2/c1-16-7-3-4-10(9-16)14-15-12-6-5-11(18(19)20)8-13(12)17(14)2/h4-6,8H,3,7,9H2,1-2H3
InChIKeyLMACHGUOGOYQQV-UHFFFAOYSA-N
XLogP2.20
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole?
The IUPAC name of 1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole (CID 10901729) is 1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole.
What is the SMILES notation for 1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole?
The canonical SMILES for 1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole is CN1CCC=C(c2nc3ccc([N+](=O)[O-])cc3n2C)C1.
What is the InChIKey of 1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole?
The InChIKey is LMACHGUOGOYQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-16-7-3-4-10(9-16)14-15-12-6-5-11(18(19)20)8-13(12)17(14)2/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of 1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole?
1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole has a molecular weight of 272.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole is sourced from PubChem (CID 10901729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).