2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole

C11H11N3O2 — CID 90695997

IUPAC2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
SMILESCc1ncc(Cc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C11H11N3O2/c1-8-12-7-10(13-8)6-9-2-4-11(5-3-9)14(15)16/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyWFBIORDBWORUBM-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.22
Rot. Bonds3

About 2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole

2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole (PubChem CID 90695997) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole.

Molecular Properties

Compound Name2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
PubChem CID90695997
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
SMILESCc1ncc(Cc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C11H11N3O2/c1-8-12-7-10(13-8)6-9-2-4-11(5-3-9)14(15)16/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyWFBIORDBWORUBM-UHFFFAOYSA-N
XLogP2.22
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-[(4-nitrophenyl)methyl]-2-phenyl-1H-imidazole
CID 24754446
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62741635
2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 59106721
3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135489804
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
CID 131874324
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
2-[2-(4-methylphenyl)ethoxy]-5-nitropyridine
CID 20535520
5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium
CID 86198941
2-[(4-nitrophenyl)methyl]pyrazine
CID 24786564
4-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(2-methyl-4-oxopentan-3-yl)benzenesulfonamide
CID 54121501
5-methyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one
CID 13088271
ethane;1-nitro-4-propylbenzene
CID 123575523

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole?
The IUPAC name of 2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole (CID 90695997) is 2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole.
What is the SMILES notation for 2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole?
The canonical SMILES for 2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole is Cc1ncc(Cc2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole?
The InChIKey is WFBIORDBWORUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-12-7-10(13-8)6-9-2-4-11(5-3-9)14(15)16/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of 2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole?
2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole has a molecular weight of 217.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole is sourced from PubChem (CID 90695997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).