5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one

C10H8BrN3O2 — CID 169353053

IUPAC5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(N=C=O)c(Br)cc21
InChIInChI=1S/C10H8BrN3O2/c1-13-8-3-6(11)7(12-5-15)4-9(8)14(2)10(13)16/h3-4H,1-2H3
InChIKeyQCECDTXOFUVKTL-UHFFFAOYSA-N
MW282.10 g/mol
LogP1.61
Rot. Bonds1

About 5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one

5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one (PubChem CID 169353053) has the molecular formula C10H8BrN3O2 and a molecular weight of 282.10 g/mol. Its IUPAC name is 5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one
PubChem CID169353053
Molecular FormulaC10H8BrN3O2
Molecular Weight282.10 g/mol
Exact Mass280.98
IUPAC Name5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(N=C=O)c(Br)cc21
InChIInChI=1S/C10H8BrN3O2/c1-13-8-3-6(11)7(12-5-15)4-9(8)14(2)10(13)16/h3-4H,1-2H3
InChIKeyQCECDTXOFUVKTL-UHFFFAOYSA-N
XLogP1.61
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one (CID 169353053) is 5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(N=C=O)c(Br)cc21.
What is the InChIKey of 5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one?
The InChIKey is QCECDTXOFUVKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2/c1-13-8-3-6(11)7(12-5-15)4-9(8)14(2)10(13)16/h3-4H,1-2H3.
What are the key properties of 5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one has a molecular weight of 282.10 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 169353053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).