N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide

C12H17N3O2 — CID 75415950

IUPACN-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(C#N)cn1C(C)(C)C
InChIInChI=1S/C12H17N3O2/c1-12(2,3)15-7-9(6-13)5-10(15)14-11(16)8-17-4/h5,7H,8H2,1-4H3,(H,14,16)
InChIKeyGYHNMDPRDZZEFK-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.70
Rot. Bonds3

About N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide

N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide (PubChem CID 75415950) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide.

Molecular Properties

Compound NameN-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide
PubChem CID75415950
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(C#N)cn1C(C)(C)C
InChIInChI=1S/C12H17N3O2/c1-12(2,3)15-7-9(6-13)5-10(15)14-11(16)8-17-4/h5,7H,8H2,1-4H3,(H,14,16)
InChIKeyGYHNMDPRDZZEFK-UHFFFAOYSA-N
XLogP1.70
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide?
The IUPAC name of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide (CID 75415950) is N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide.
What is the SMILES notation for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide?
The canonical SMILES for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide is COCC(=O)Nc1cc(C#N)cn1C(C)(C)C.
What is the InChIKey of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide?
The InChIKey is GYHNMDPRDZZEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,3)15-7-9(6-13)5-10(15)14-11(16)8-17-4/h5,7H,8H2,1-4H3,(H,14,16).
What are the key properties of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide?
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide has a molecular weight of 235.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide is sourced from PubChem (CID 75415950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).