4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile

C12H14N4O3 — CID 136771141

IUPAC4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESCOCCOCCc1noc(-c2c[nH]c(C#N)c2)n1
InChIInChI=1S/C12H14N4O3/c1-17-4-5-18-3-2-11-15-12(19-16-11)9-6-10(7-13)14-8-9/h6,8,14H,2-5H2,1H3
InChIKeyKVIHNHGJLIZSOY-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.14
Rot. Bonds7

About 4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile

4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136771141) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136771141
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESCOCCOCCc1noc(-c2c[nH]c(C#N)c2)n1
InChIInChI=1S/C12H14N4O3/c1-17-4-5-18-3-2-11-15-12(19-16-11)9-6-10(7-13)14-8-9/h6,8,14H,2-5H2,1H3
InChIKeyKVIHNHGJLIZSOY-UHFFFAOYSA-N
XLogP1.14
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782440
5-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107707049
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136782420
2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 102926835
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782450
4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782438
2-chloro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136780931
5-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 102926540
2-[3-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 102926840
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782462
4-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700997
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136908045

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136771141) is 4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is COCCOCCc1noc(-c2c[nH]c(C#N)c2)n1.
What is the InChIKey of 4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is KVIHNHGJLIZSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-17-4-5-18-3-2-11-15-12(19-16-11)9-6-10(7-13)14-8-9/h6,8,14H,2-5H2,1H3.
What are the key properties of 4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 262.27 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136771141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).