1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole

C17H17N3O2 — CID 146024319

IUPAC1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
SMILESCC(C)Cn1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C17H17N3O2/c1-12(2)11-19-16-9-4-3-8-15(16)18-17(19)13-6-5-7-14(10-13)20(21)22/h3-10,12H,11H2,1-2H3
InChIKeyCYJNUNOJOKXLIG-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.27
Rot. Bonds4

About 1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole

1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole (PubChem CID 146024319) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
PubChem CID146024319
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
SMILESCC(C)Cn1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C17H17N3O2/c1-12(2)11-19-16-9-4-3-8-15(16)18-17(19)13-6-5-7-14(10-13)20(21)22/h3-10,12H,11H2,1-2H3
InChIKeyCYJNUNOJOKXLIG-UHFFFAOYSA-N
XLogP4.27
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.27
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

2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418
2-(4-bromophenyl)-1-(2-methylpropyl)benzimidazole
CID 17001122
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
CID 82144952
3-(3-nitrophenyl)-1-prop-2-enylquinoxalin-2-one
CID 129286517
3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one
CID 24851274
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
6-chloro-1-(2-methylpropyl)-2-phenylbenzimidazole
CID 46310887
3-[2-(3-chlorophenyl)benzimidazol-1-yl]-2-methylpropanenitrile
CID 82144799
2-[2-(3-methoxyphenyl)benzimidazol-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 17001797
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-methyl-2-(3-nitrophenyl)imidazol-4-ol
CID 106952341

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole?
The IUPAC name of 1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole (CID 146024319) is 1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole.
What is the SMILES notation for 1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole?
The canonical SMILES for 1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole is CC(C)Cn1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc21.
What is the InChIKey of 1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole?
The InChIKey is CYJNUNOJOKXLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12(2)11-19-16-9-4-3-8-15(16)18-17(19)13-6-5-7-14(10-13)20(21)22/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole?
1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole has a molecular weight of 295.34 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole is sourced from PubChem (CID 146024319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).