5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate

C11H12N3O3S- — CID 156880676

IUPAC5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate
SMILESCO/N=C(\C#N)c1cnc(C(C)C)c(S(=O)[O-])c1
InChIInChI=1S/C11H13N3O3S/c1-7(2)11-10(18(15)16)4-8(6-13-11)9(5-12)14-17-3/h4,6-7H,1-3H3,(H,15,16)/p-1/b14-9+
InChIKeyNTBRMHWDYWQGMP-NTEUORMPSA-M
MW266.30 g/mol
LogP1.32
Rot. Bonds4

About 5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate

5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate (PubChem CID 156880676) has the molecular formula C11H12N3O3S- and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate.

Molecular Properties

Compound Name5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate
PubChem CID156880676
Molecular FormulaC11H12N3O3S-
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC Name5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate
SMILESCO/N=C(\C#N)c1cnc(C(C)C)c(S(=O)[O-])c1
InChIInChI=1S/C11H13N3O3S/c1-7(2)11-10(18(15)16)4-8(6-13-11)9(5-12)14-17-3/h4,6-7H,1-3H3,(H,15,16)/p-1/b14-9+
InChIKeyNTBRMHWDYWQGMP-NTEUORMPSA-M
XLogP1.32
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate?
The IUPAC name of 5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate (CID 156880676) is 5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate.
What is the SMILES notation for 5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate?
The canonical SMILES for 5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate is CO/N=C(\C#N)c1cnc(C(C)C)c(S(=O)[O-])c1.
What is the InChIKey of 5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate?
The InChIKey is NTBRMHWDYWQGMP-NTEUORMPSA-M. The full InChI is InChI=1S/C11H13N3O3S/c1-7(2)11-10(18(15)16)4-8(6-13-11)9(5-12)14-17-3/h4,6-7H,1-3H3,(H,15,16)/p-1/b14-9+.
What are the key properties of 5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate?
5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate has a molecular weight of 266.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-C-cyano-N-methoxycarbonimidoyl]-2-propan-2-ylpyridine-3-sulfinate is sourced from PubChem (CID 156880676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).