5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole

C15H14N4O2 — CID 144744753

IUPAC5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole
SMILESCCc1cc2nc(-c3ccc(C)nc3)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O2/c1-3-10-6-12-13(7-14(10)19(20)21)18-15(17-12)11-5-4-9(2)16-8-11/h4-8H,3H2,1-2H3,(H,17,18)
InChIKeyQIHBOZUSZAVKFD-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.40
Rot. Bonds3

About 5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole

5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole (PubChem CID 144744753) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole
PubChem CID144744753
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole
SMILESCCc1cc2nc(-c3ccc(C)nc3)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O2/c1-3-10-6-12-13(7-14(10)19(20)21)18-15(17-12)11-5-4-9(2)16-8-11/h4-8H,3H2,1-2H3,(H,17,18)
InChIKeyQIHBOZUSZAVKFD-UHFFFAOYSA-N
XLogP3.40
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole
CID 154638956
6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538074
2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole
CID 110536462
2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
CID 110536461
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535460
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
5-ethoxy-2-(6-methyl-3-pyridinyl)-1H-imidazo[4,5-b]pyridine
CID 79815692
5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole
CID 110529978
4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol
CID 136781897
2,6-bis(4-methylphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazole
CID 59482293
2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine
CID 57087221

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole?
The IUPAC name of 5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole (CID 144744753) is 5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole is CCc1cc2nc(-c3ccc(C)nc3)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole?
The InChIKey is QIHBOZUSZAVKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-3-10-6-12-13(7-14(10)19(20)21)18-15(17-12)11-5-4-9(2)16-8-11/h4-8H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole?
5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole has a molecular weight of 282.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 144744753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).