tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate

C11H13N3O2 — CID 133188407

IUPACtert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(C#N)(C#N)C1
InChIInChI=1S/C11H13N3O2/c1-10(2,3)16-9(15)14-5-4-11(6-12,7-13)8-14/h4-5H,8H2,1-3H3
InChIKeyHZMIWVVOURQTIB-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.78
Rot. Bonds

About tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate

tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate (PubChem CID 133188407) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate
PubChem CID133188407
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nametert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(C#N)(C#N)C1
InChIInChI=1S/C11H13N3O2/c1-10(2,3)16-9(15)14-5-4-11(6-12,7-13)8-14/h4-5H,8H2,1-3H3
InChIKeyHZMIWVVOURQTIB-UHFFFAOYSA-N
XLogP1.78
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-hydroxy-4-methyl-2,3-dihydropyridine-1-carboxylate
CID 155190876
tert-butyl 4,4-dimethoxy-2,3-dihydropyridine-1-carboxylate
CID 141477701
tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate
CID 175304795
tert-butyl 2H-pyridine-1-carboxylate
CID 15730582
CID 58545566
CID 58545566
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate
CID 102125858
tert-butyl 2-oxo-7-azaspiro[3.5]non-5-ene-7-carboxylate
CID 170693343
tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate
CID 76764297
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 5'-methoxy-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-1-carboxylate
CID 15488102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate (CID 133188407) is tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(C#N)(C#N)C1.
What is the InChIKey of tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate?
The InChIKey is HZMIWVVOURQTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-10(2,3)16-9(15)14-5-4-11(6-12,7-13)8-14/h4-5H,8H2,1-3H3.
What are the key properties of tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate?
tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 133188407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).