1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole

C13H15N3O3 — CID 18095594

IUPAC1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole
SMILESCC(C)c1ccc(Oc2c([N+](=O)[O-])ncn2C)cc1
InChIInChI=1S/C13H15N3O3/c1-9(2)10-4-6-11(7-5-10)19-13-12(16(17)18)14-8-15(13)3/h4-9H,1-3H3
InChIKeyRVIROMNTDDSLOA-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.24
Rot. Bonds4

About 1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole

1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole (PubChem CID 18095594) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole.

Molecular Properties

Compound Name1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole
PubChem CID18095594
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole
SMILESCC(C)c1ccc(Oc2c([N+](=O)[O-])ncn2C)cc1
InChIInChI=1S/C13H15N3O3/c1-9(2)10-4-6-11(7-5-10)19-13-12(16(17)18)14-8-15(13)3/h4-9H,1-3H3
InChIKeyRVIROMNTDDSLOA-UHFFFAOYSA-N
XLogP3.24
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
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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Related Compounds

5-(4-chloro-3-methylphenoxy)-1-methyl-4-nitroimidazole
CID 18095134
O-(3-methyl-5-nitroimidazol-4-yl)hydroxylamine
CID 79420788
5-(3-methyl-5-nitroimidazol-4-yl)oxypyridine-3-carboxylic acid
CID 63852590
N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 116650571
5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395703
3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395625
2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 107016419
5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole
CID 63205580
N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490645
3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine
CID 34059052
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 114382927
2-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 106751963

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole?
The IUPAC name of 1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole (CID 18095594) is 1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole.
What is the SMILES notation for 1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole?
The canonical SMILES for 1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole is CC(C)c1ccc(Oc2c([N+](=O)[O-])ncn2C)cc1.
What is the InChIKey of 1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole?
The InChIKey is RVIROMNTDDSLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(2)10-4-6-11(7-5-10)19-13-12(16(17)18)14-8-15(13)3/h4-9H,1-3H3.
What are the key properties of 1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole?
1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole has a molecular weight of 261.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole is sourced from PubChem (CID 18095594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).