3-methyl-7-nitropyrido[1,2-a]benzimidazole

C12H9N3O2 — CID 2972009

IUPAC3-methyl-7-nitropyrido[1,2-a]benzimidazole
SMILESCc1ccn2c(c1)nc1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C12H9N3O2/c1-8-4-5-14-11-3-2-9(15(16)17)7-10(11)13-12(14)6-8/h2-7H,1H3
InChIKeyABTUGHIIUXNNEF-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.70
Rot. Bonds1

About 3-methyl-7-nitropyrido[1,2-a]benzimidazole

3-methyl-7-nitropyrido[1,2-a]benzimidazole (PubChem CID 2972009) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-methyl-7-nitropyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-methyl-7-nitropyrido[1,2-a]benzimidazole
PubChem CID2972009
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name3-methyl-7-nitropyrido[1,2-a]benzimidazole
SMILESCc1ccn2c(c1)nc1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C12H9N3O2/c1-8-4-5-14-11-3-2-9(15(16)17)7-10(11)13-12(14)6-8/h2-7H,1H3
InChIKeyABTUGHIIUXNNEF-UHFFFAOYSA-N
XLogP2.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
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

1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
2-chloro-7-methyl-3-nitroimidazo[1,2-a]pyridine
CID 28945252
2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole
CID 622425
8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane
CID 123680050
8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18207600
(1R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
CID 676758
1-cyclopropyl-5-nitro-2-phenylbenzimidazole
CID 46942056
N-[7-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-3-nitrobenzamide
CID 42694070
2,3-bis(4-methylphenyl)-6-nitroquinoxaline
CID 2970023
trimethyl-(5-nitroindol-1-yl)silane
CID 553560
6-methyl-2-(1-methyl-5-nitrobenzimidazol-2-yl)-4-phenylquinoline
CID 10363212
1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone
CID 71318567

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-nitropyrido[1,2-a]benzimidazole?
The IUPAC name of 3-methyl-7-nitropyrido[1,2-a]benzimidazole (CID 2972009) is 3-methyl-7-nitropyrido[1,2-a]benzimidazole.
What is the SMILES notation for 3-methyl-7-nitropyrido[1,2-a]benzimidazole?
The canonical SMILES for 3-methyl-7-nitropyrido[1,2-a]benzimidazole is Cc1ccn2c(c1)nc1cc([N+](=O)[O-])ccc12.
What is the InChIKey of 3-methyl-7-nitropyrido[1,2-a]benzimidazole?
The InChIKey is ABTUGHIIUXNNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-8-4-5-14-11-3-2-9(15(16)17)7-10(11)13-12(14)6-8/h2-7H,1H3.
What are the key properties of 3-methyl-7-nitropyrido[1,2-a]benzimidazole?
3-methyl-7-nitropyrido[1,2-a]benzimidazole has a molecular weight of 227.22 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-nitropyrido[1,2-a]benzimidazole is sourced from PubChem (CID 2972009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).