4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile

C12H11Cl2N3O — CID 70575066

IUPAC4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile
SMILESCC1(C#N)NC(Cl)=C(Cl)N1OCc1ccccc1
InChIInChI=1S/C12H11Cl2N3O/c1-12(8-15)16-10(13)11(14)17(12)18-7-9-5-3-2-4-6-9/h2-6,16H,7H2,1H3
InChIKeyHHXINOZUNHLZCP-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.87
Rot. Bonds3

About 4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile

4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile (PubChem CID 70575066) has the molecular formula C12H11Cl2N3O and a molecular weight of 284.15 g/mol. Its IUPAC name is 4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile.

Molecular Properties

Compound Name4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile
PubChem CID70575066
Molecular FormulaC12H11Cl2N3O
Molecular Weight284.15 g/mol
Exact Mass283.03
IUPAC Name4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile
SMILESCC1(C#N)NC(Cl)=C(Cl)N1OCc1ccccc1
InChIInChI=1S/C12H11Cl2N3O/c1-12(8-15)16-10(13)11(14)17(12)18-7-9-5-3-2-4-6-9/h2-6,16H,7H2,1H3
InChIKeyHHXINOZUNHLZCP-UHFFFAOYSA-N
XLogP2.87
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile?
The IUPAC name of 4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile (CID 70575066) is 4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile.
What is the SMILES notation for 4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile?
The canonical SMILES for 4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile is CC1(C#N)NC(Cl)=C(Cl)N1OCc1ccccc1.
What is the InChIKey of 4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile?
The InChIKey is HHXINOZUNHLZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O/c1-12(8-15)16-10(13)11(14)17(12)18-7-9-5-3-2-4-6-9/h2-6,16H,7H2,1H3.
What are the key properties of 4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile?
4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile has a molecular weight of 284.15 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-methyl-3-phenylmethoxy-1H-imidazole-2-carbonitrile is sourced from PubChem (CID 70575066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).