4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile

C11H15N3O — CID 68960450

IUPAC4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C2(CN)CCOCC2)c[nH]1
InChIInChI=1S/C11H15N3O/c12-6-10-5-9(7-14-10)11(8-13)1-3-15-4-2-11/h5,7,14H,1-4,8,13H2
InChIKeyGISYHGMSANUAIR-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.89
Rot. Bonds2

About 4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile

4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 68960450) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile
PubChem CID68960450
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C2(CN)CCOCC2)c[nH]1
InChIInChI=1S/C11H15N3O/c12-6-10-5-9(7-14-10)11(8-13)1-3-15-4-2-11/h5,7,14H,1-4,8,13H2
InChIKeyGISYHGMSANUAIR-UHFFFAOYSA-N
XLogP0.89
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile (CID 68960450) is 4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile is N#Cc1cc(C2(CN)CCOCC2)c[nH]1.
What is the InChIKey of 4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is GISYHGMSANUAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c12-6-10-5-9(7-14-10)11(8-13)1-3-15-4-2-11/h5,7,14H,1-4,8,13H2.
What are the key properties of 4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile?
4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 205.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)oxan-4-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 68960450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).