2-methyl-1-(3-methylphenyl)-4-nitroimidazole

C11H11N3O2 — CID 14906223

IUPAC2-methyl-1-(3-methylphenyl)-4-nitroimidazole
SMILESCc1cccc(-n2cc([N+](=O)[O-])nc2C)c1
InChIInChI=1S/C11H11N3O2/c1-8-4-3-5-10(6-8)13-7-11(14(15)16)12-9(13)2/h3-7H,1-2H3
InChIKeyKUIYDNSTCVNFTD-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.40
Rot. Bonds2

About 2-methyl-1-(3-methylphenyl)-4-nitroimidazole

2-methyl-1-(3-methylphenyl)-4-nitroimidazole (PubChem CID 14906223) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-methyl-1-(3-methylphenyl)-4-nitroimidazole.

Molecular Properties

Compound Name2-methyl-1-(3-methylphenyl)-4-nitroimidazole
PubChem CID14906223
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-methyl-1-(3-methylphenyl)-4-nitroimidazole
SMILESCc1cccc(-n2cc([N+](=O)[O-])nc2C)c1
InChIInChI=1S/C11H11N3O2/c1-8-4-3-5-10(6-8)13-7-11(14(15)16)12-9(13)2/h3-7H,1-2H3
InChIKeyKUIYDNSTCVNFTD-UHFFFAOYSA-N
XLogP2.40
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylphenyl)-4-nitroimidazole?
The IUPAC name of 2-methyl-1-(3-methylphenyl)-4-nitroimidazole (CID 14906223) is 2-methyl-1-(3-methylphenyl)-4-nitroimidazole.
What is the SMILES notation for 2-methyl-1-(3-methylphenyl)-4-nitroimidazole?
The canonical SMILES for 2-methyl-1-(3-methylphenyl)-4-nitroimidazole is Cc1cccc(-n2cc([N+](=O)[O-])nc2C)c1.
What is the InChIKey of 2-methyl-1-(3-methylphenyl)-4-nitroimidazole?
The InChIKey is KUIYDNSTCVNFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-4-3-5-10(6-8)13-7-11(14(15)16)12-9(13)2/h3-7H,1-2H3.
What are the key properties of 2-methyl-1-(3-methylphenyl)-4-nitroimidazole?
2-methyl-1-(3-methylphenyl)-4-nitroimidazole has a molecular weight of 217.23 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylphenyl)-4-nitroimidazole is sourced from PubChem (CID 14906223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).