(5-isocyano-2-pyridinyl)methyl methanesulfonate

C8H8N2O3S — CID 59261680

IUPAC(5-isocyano-2-pyridinyl)methyl methanesulfonate
SMILES[C-]#[N+]c1ccc(COS(C)(=O)=O)nc1
InChIInChI=1S/C8H8N2O3S/c1-9-7-3-4-8(10-5-7)6-13-14(2,11)12/h3-5H,6H2,2H3
InChIKeyDSYMBAFTRFZSQE-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.11
Rot. Bonds3

About (5-isocyano-2-pyridinyl)methyl methanesulfonate

(5-isocyano-2-pyridinyl)methyl methanesulfonate (PubChem CID 59261680) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is (5-isocyano-2-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Name(5-isocyano-2-pyridinyl)methyl methanesulfonate
PubChem CID59261680
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name(5-isocyano-2-pyridinyl)methyl methanesulfonate
SMILES[C-]#[N+]c1ccc(COS(C)(=O)=O)nc1
InChIInChI=1S/C8H8N2O3S/c1-9-7-3-4-8(10-5-7)6-13-14(2,11)12/h3-5H,6H2,2H3
InChIKeyDSYMBAFTRFZSQE-UHFFFAOYSA-N
XLogP1.11
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (5-isocyano-2-pyridinyl)methyl methanesulfonate 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-isocyano-2-pyridinyl)methyl methanesulfonate?
The IUPAC name of (5-isocyano-2-pyridinyl)methyl methanesulfonate (CID 59261680) is (5-isocyano-2-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for (5-isocyano-2-pyridinyl)methyl methanesulfonate?
The canonical SMILES for (5-isocyano-2-pyridinyl)methyl methanesulfonate is [C-]#[N+]c1ccc(COS(C)(=O)=O)nc1.
What is the InChIKey of (5-isocyano-2-pyridinyl)methyl methanesulfonate?
The InChIKey is DSYMBAFTRFZSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-9-7-3-4-8(10-5-7)6-13-14(2,11)12/h3-5H,6H2,2H3.
What are the key properties of (5-isocyano-2-pyridinyl)methyl methanesulfonate?
(5-isocyano-2-pyridinyl)methyl methanesulfonate has a molecular weight of 212.23 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-isocyano-2-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 59261680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).