2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole

C15H13N5O — CID 102343981

IUPAC2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole
SMILESCOc1ccc(-n2c(N=[N+]=[N-])nc3ccc(C)cc32)cc1
InChIInChI=1S/C15H13N5O/c1-10-3-8-13-14(9-10)20(15(17-13)18-19-16)11-4-6-12(21-2)7-5-11/h3-9H,1-2H3
InChIKeyAGRUHZKOBJPIDX-UHFFFAOYSA-N
MW279.30 g/mol
LogP4.28
Rot. Bonds3

About 2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole

2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole (PubChem CID 102343981) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole.

Molecular Properties

Compound Name2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole
PubChem CID102343981
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC Name2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole
SMILESCOc1ccc(-n2c(N=[N+]=[N-])nc3ccc(C)cc32)cc1
InChIInChI=1S/C15H13N5O/c1-10-3-8-13-14(9-10)20(15(17-13)18-19-16)11-4-6-12(21-2)7-5-11/h3-9H,1-2H3
InChIKeyAGRUHZKOBJPIDX-UHFFFAOYSA-N
XLogP4.28
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole?
The IUPAC name of 2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole (CID 102343981) is 2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole.
What is the SMILES notation for 2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole?
The canonical SMILES for 2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole is COc1ccc(-n2c(N=[N+]=[N-])nc3ccc(C)cc32)cc1.
What is the InChIKey of 2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole?
The InChIKey is AGRUHZKOBJPIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c1-10-3-8-13-14(9-10)20(15(17-13)18-19-16)11-4-6-12(21-2)7-5-11/h3-9H,1-2H3.
What are the key properties of 2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole?
2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole has a molecular weight of 279.30 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-(4-methoxyphenyl)-6-methylbenzimidazole is sourced from PubChem (CID 102343981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).