ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate

C17H13BrCl2N2O3 — CID 1484100

IUPACethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21
InChIInChI=1S/C17H13BrCl2N2O3/c1-2-25-17(24)22-15-8-11(18)4-6-14(15)21(16(22)23)9-10-3-5-12(19)13(20)7-10/h3-8H,2,9H2,1H3
InChIKeyFJDCTDALAAFGOL-UHFFFAOYSA-N
MW444.11 g/mol
LogP4.93
Rot. Bonds3

About ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate

ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate (PubChem CID 1484100) has the molecular formula C17H13BrCl2N2O3 and a molecular weight of 444.11 g/mol. Its IUPAC name is ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
PubChem CID1484100
Molecular FormulaC17H13BrCl2N2O3
Molecular Weight444.11 g/mol
Exact Mass441.95
IUPAC Nameethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21
InChIInChI=1S/C17H13BrCl2N2O3/c1-2-25-17(24)22-15-8-11(18)4-6-14(15)21(16(22)23)9-10-3-5-12(19)13(20)7-10/h3-8H,2,9H2,1H3
InChIKeyFJDCTDALAAFGOL-UHFFFAOYSA-N
XLogP4.93
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.11
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate (CID 1484100) is ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate is CCOC(=O)n1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21.
What is the InChIKey of ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The InChIKey is FJDCTDALAAFGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N2O3/c1-2-25-17(24)22-15-8-11(18)4-6-14(15)21(16(22)23)9-10-3-5-12(19)13(20)7-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate has a molecular weight of 444.11 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-[(3,4-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 1484100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).