ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate

C11H15N3O2 — CID 12539211

IUPACethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate
SMILESCCOC(=O)Nc1[nH]c(CC)c(C)c1C#N
InChIInChI=1S/C11H15N3O2/c1-4-9-7(3)8(6-12)10(13-9)14-11(15)16-5-2/h13H,4-5H2,1-3H3,(H,14,15)
InChIKeyFOHZUNXLTUQUEB-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.33
Rot. Bonds3

About ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate

ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate (PubChem CID 12539211) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate
PubChem CID12539211
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Nameethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate
SMILESCCOC(=O)Nc1[nH]c(CC)c(C)c1C#N
InChIInChI=1S/C11H15N3O2/c1-4-9-7(3)8(6-12)10(13-9)14-11(15)16-5-2/h13H,4-5H2,1-3H3,(H,14,15)
InChIKeyFOHZUNXLTUQUEB-UHFFFAOYSA-N
XLogP2.33
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate?
The IUPAC name of ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate (CID 12539211) is ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate.
What is the SMILES notation for ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate?
The canonical SMILES for ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate is CCOC(=O)Nc1[nH]c(CC)c(C)c1C#N.
What is the InChIKey of ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate?
The InChIKey is FOHZUNXLTUQUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-4-9-7(3)8(6-12)10(13-9)14-11(15)16-5-2/h13H,4-5H2,1-3H3,(H,14,15).
What are the key properties of ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate?
ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate has a molecular weight of 221.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate is sourced from PubChem (CID 12539211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).