5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one

C17H16BrN3O2 — CID 50885037

IUPAC5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccc(/N=C/c2cc3c(cc2Br)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H16BrN3O2/c1-20-15-8-11(14(18)9-16(15)21(2)17(20)22)10-19-12-4-6-13(23-3)7-5-12/h4-10H,1-3H3/b19-10+
InChIKeyRAVJDBBJGZWUHE-VXLYETTFSA-N
MW374.24 g/mol
LogP3.40
Rot. Bonds3

About 5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one

5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 50885037) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID50885037
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccc(/N=C/c2cc3c(cc2Br)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H16BrN3O2/c1-20-15-8-11(14(18)9-16(15)21(2)17(20)22)10-19-12-4-6-13(23-3)7-5-12/h4-10H,1-3H3/b19-10+
InChIKeyRAVJDBBJGZWUHE-VXLYETTFSA-N
XLogP3.40
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one (CID 50885037) is 5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one is COc1ccc(/N=C/c2cc3c(cc2Br)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is RAVJDBBJGZWUHE-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-20-15-8-11(14(18)9-16(15)21(2)17(20)22)10-19-12-4-6-13(23-3)7-5-12/h4-10H,1-3H3/b19-10+.
What are the key properties of 5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 374.24 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 50885037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).