5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole

C12H9N5O2 — CID 171785152

IUPAC5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)ncn2Cc1cnccn1
InChIInChI=1S/C12H9N5O2/c18-17(19)10-1-2-12-11(5-10)15-8-16(12)7-9-6-13-3-4-14-9/h1-6,8H,7H2
InChIKeyLKTRTYCLLKEDQR-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.78
Rot. Bonds3

About 5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole

5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole (PubChem CID 171785152) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole
PubChem CID171785152
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)ncn2Cc1cnccn1
InChIInChI=1S/C12H9N5O2/c18-17(19)10-1-2-12-11(5-10)15-8-16(12)7-9-6-13-3-4-14-9/h1-6,8H,7H2
InChIKeyLKTRTYCLLKEDQR-UHFFFAOYSA-N
XLogP1.78
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.78
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

1-(pyrazin-2-ylmethyl)benzimidazol-5-amine
CID 171785134
5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol
CID 155541564
5-nitro-1-sulfanylbenzimidazole
CID 22323469
1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione
CID 162652075
2-[(4-nitrophenyl)methyl]pyrazine
CID 24786564
4-(5-nitrobenzimidazol-1-yl)aniline
CID 827644
1-benzyl-6-nitroquinoxalin-2-one
CID 170748666
4-[(6-nitrobenzimidazol-1-yl)methyl]morpholine
CID 3025471
ethane;6-nitroquinoxaline
CID 143926485
5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole
CID 115582512
N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133307727
4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride
CID 139067332

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole?
The IUPAC name of 5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole (CID 171785152) is 5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole.
What is the SMILES notation for 5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole?
The canonical SMILES for 5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole is O=[N+]([O-])c1ccc2c(c1)ncn2Cc1cnccn1.
What is the InChIKey of 5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole?
The InChIKey is LKTRTYCLLKEDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c18-17(19)10-1-2-12-11(5-10)15-8-16(12)7-9-6-13-3-4-14-9/h1-6,8H,7H2.
What are the key properties of 5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole?
5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole has a molecular weight of 255.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole is sourced from PubChem (CID 171785152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).