tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate

C12H15ClN2O2 — CID 141144090

IUPACtert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(CCCl)c1C#N
InChIInChI=1S/C12H15ClN2O2/c1-12(2,3)17-11(16)15-7-5-9(4-6-13)10(15)8-14/h5,7H,4,6H2,1-3H3
InChIKeyPUJSHLDAGJJVCI-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate

tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate (PubChem CID 141144090) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate
PubChem CID141144090
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Nametert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(CCCl)c1C#N
InChIInChI=1S/C12H15ClN2O2/c1-12(2,3)17-11(16)15-7-5-9(4-6-13)10(15)8-14/h5,7H,4,6H2,1-3H3
InChIKeyPUJSHLDAGJJVCI-UHFFFAOYSA-N
XLogP2.92
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,3-dipropylpyrrole-1-carboxylate
CID 71425473
tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate
CID 71743190
tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
CID 18617754
tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate
CID 174249184
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate
CID 22343189
tert-butyl 4-propylindole-1-carboxylate
CID 70451339
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate
CID 141328929
1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate
CID 139497955
tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate
CID 141051482
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate (CID 141144090) is tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(CCCl)c1C#N.
What is the InChIKey of tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate?
The InChIKey is PUJSHLDAGJJVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-12(2,3)17-11(16)15-7-5-9(4-6-13)10(15)8-14/h5,7H,4,6H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate?
tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate has a molecular weight of 254.72 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate is sourced from PubChem (CID 141144090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).