1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole

C13H17N3O3 — CID 15876997

IUPAC1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole
SMILESCC1(C)N=C(c2ccc([N+](=O)[O-])cc2)N(O)C1(C)C
InChIInChI=1S/C13H17N3O3/c1-12(2)13(3,4)15(17)11(14-12)9-5-7-10(8-6-9)16(18)19/h5-8,17H,1-4H3
InChIKeyYRWHJCQVVUFXNJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.60
Rot. Bonds2

About 1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole

1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole (PubChem CID 15876997) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole.

Molecular Properties

Compound Name1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole
PubChem CID15876997
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole
SMILESCC1(C)N=C(c2ccc([N+](=O)[O-])cc2)N(O)C1(C)C
InChIInChI=1S/C13H17N3O3/c1-12(2)13(3,4)15(17)11(14-12)9-5-7-10(8-6-9)16(18)19/h5-8,17H,1-4H3
InChIKeyYRWHJCQVVUFXNJ-UHFFFAOYSA-N
XLogP2.60
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole?
The IUPAC name of 1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole (CID 15876997) is 1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole.
What is the SMILES notation for 1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole?
The canonical SMILES for 1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole is CC1(C)N=C(c2ccc([N+](=O)[O-])cc2)N(O)C1(C)C.
What is the InChIKey of 1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole?
The InChIKey is YRWHJCQVVUFXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-12(2)13(3,4)15(17)11(14-12)9-5-7-10(8-6-9)16(18)19/h5-8,17H,1-4H3.
What are the key properties of 1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole?
1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole has a molecular weight of 263.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,4,5,5-tetramethyl-2-(4-nitrophenyl)imidazole is sourced from PubChem (CID 15876997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).