5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one

C7H5BrN2O — CID 59107044

IUPAC5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one
SMILES[C-]#[N+]c1cc(Br)c(C)[nH]c1=O
InChIInChI=1S/C7H5BrN2O/c1-4-5(8)3-6(9-2)7(11)10-4/h3H,1H3,(H,10,11)
InChIKeyRRDWBGNWUYKFPY-UHFFFAOYSA-N
MW213.03 g/mol
LogP2.00
Rot. Bonds

About 5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one

5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one (PubChem CID 59107044) has the molecular formula C7H5BrN2O and a molecular weight of 213.03 g/mol. Its IUPAC name is 5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one
PubChem CID59107044
Molecular FormulaC7H5BrN2O
Molecular Weight213.03 g/mol
Exact Mass211.96
IUPAC Name5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one
SMILES[C-]#[N+]c1cc(Br)c(C)[nH]c1=O
InChIInChI=1S/C7H5BrN2O/c1-4-5(8)3-6(9-2)7(11)10-4/h3H,1H3,(H,10,11)
InChIKeyRRDWBGNWUYKFPY-UHFFFAOYSA-N
XLogP2.00
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.03
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one?
The IUPAC name of 5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one (CID 59107044) is 5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one is [C-]#[N+]c1cc(Br)c(C)[nH]c1=O.
What is the InChIKey of 5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one?
The InChIKey is RRDWBGNWUYKFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O/c1-4-5(8)3-6(9-2)7(11)10-4/h3H,1H3,(H,10,11).
What are the key properties of 5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one?
5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one has a molecular weight of 213.03 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-isocyano-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 59107044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).