N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide

C12H14BrN3O2 — CID 2976243

IUPACN-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide
SMILESCCn1c(=O)n(CC)c2cc(NC=O)c(Br)cc21
InChIInChI=1S/C12H14BrN3O2/c1-3-15-10-5-8(13)9(14-7-17)6-11(10)16(4-2)12(15)18/h5-7H,3-4H2,1-2H3,(H,14,17)
InChIKeyUPTQBRYLZQGLRH-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.17
Rot. Bonds4

About N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide

N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide (PubChem CID 2976243) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide
PubChem CID2976243
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC NameN-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide
SMILESCCn1c(=O)n(CC)c2cc(NC=O)c(Br)cc21
InChIInChI=1S/C12H14BrN3O2/c1-3-15-10-5-8(13)9(14-7-17)6-11(10)16(4-2)12(15)18/h5-7H,3-4H2,1-2H3,(H,14,17)
InChIKeyUPTQBRYLZQGLRH-UHFFFAOYSA-N
XLogP2.17
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide?
The IUPAC name of N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide (CID 2976243) is N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide.
What is the SMILES notation for N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide?
The canonical SMILES for N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide is CCn1c(=O)n(CC)c2cc(NC=O)c(Br)cc21.
What is the InChIKey of N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide?
The InChIKey is UPTQBRYLZQGLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-3-15-10-5-8(13)9(14-7-17)6-11(10)16(4-2)12(15)18/h5-7H,3-4H2,1-2H3,(H,14,17).
What are the key properties of N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide?
N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide has a molecular weight of 312.17 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)formamide is sourced from PubChem (CID 2976243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).