4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile

C14H19BrN2O3 — CID 165127532

IUPAC4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile
SMILESN#Cc1cc(Br)cn1CCOCCOC1CCCCO1
InChIInChI=1S/C14H19BrN2O3/c15-12-9-13(10-16)17(11-12)4-6-18-7-8-20-14-3-1-2-5-19-14/h9,11,14H,1-8H2
InChIKeyPODDDLBCODPAJP-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.68
Rot. Bonds7

About 4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile

4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile (PubChem CID 165127532) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile
PubChem CID165127532
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile
SMILESN#Cc1cc(Br)cn1CCOCCOC1CCCCO1
InChIInChI=1S/C14H19BrN2O3/c15-12-9-13(10-16)17(11-12)4-6-18-7-8-20-14-3-1-2-5-19-14/h9,11,14H,1-8H2
InChIKeyPODDDLBCODPAJP-UHFFFAOYSA-N
XLogP2.68
TPSA56.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[2-(oxan-2-yloxy)ethyl]pyridin-2-one
CID 172614475
2-[2-[2-[2-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 10646224
2-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]oxolane
CID 70907878
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole-4,5-dicarbonitrile
CID 99838739
2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane
CID 11181986
2-[2-[2-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 119058274
2-[2-(cyclopropylmethoxy)ethoxy]oxane
CID 66652846
2-[2-[2-[2-[2-[(2S)-oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 124522873
2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
CID 90092021
2-[2-(4-prop-2-ynoxybutoxy)ethoxy]oxane
CID 170636909
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile (CID 165127532) is 4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile is N#Cc1cc(Br)cn1CCOCCOC1CCCCO1.
What is the InChIKey of 4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile?
The InChIKey is PODDDLBCODPAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-12-9-13(10-16)17(11-12)4-6-18-7-8-20-14-3-1-2-5-19-14/h9,11,14H,1-8H2.
What are the key properties of 4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile?
4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile has a molecular weight of 343.22 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 165127532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).