methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate

C13H10N2O2S — CID 13047031

IUPACmethyl 2-(2-thiocyanatopyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccccc1-n1cccc1SC#N
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)10-5-2-3-6-11(10)15-8-4-7-12(15)18-9-14/h2-8H,1H3
InChIKeyISRQNRUAUKEQIW-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.84
Rot. Bonds3

About methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate

methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate (PubChem CID 13047031) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-thiocyanatopyrrol-1-yl)benzoate
PubChem CID13047031
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Namemethyl 2-(2-thiocyanatopyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccccc1-n1cccc1SC#N
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)10-5-2-3-6-11(10)15-8-4-7-12(15)18-9-14/h2-8H,1H3
InChIKeyISRQNRUAUKEQIW-UHFFFAOYSA-N
XLogP2.84
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-oxo-1H-imidazol-3-yl)benzoate
CID 172992933
methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate
CID 10264374
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate
CID 18945223
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate
CID 117003303
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43431236
methyl 2-[(1R)-1-cyanoethyl]benzoate
CID 146001416
methyl 2-hydroxybenzoate;urea
CID 174888687

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate?
The IUPAC name of methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate (CID 13047031) is methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate.
What is the SMILES notation for methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate?
The canonical SMILES for methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate is COC(=O)c1ccccc1-n1cccc1SC#N.
What is the InChIKey of methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate?
The InChIKey is ISRQNRUAUKEQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-17-13(16)10-5-2-3-6-11(10)15-8-4-7-12(15)18-9-14/h2-8H,1H3.
What are the key properties of methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate?
methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate has a molecular weight of 258.30 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate is sourced from PubChem (CID 13047031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).