2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole

C14H18N2O — CID 45118198

IUPAC2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole
SMILESC=CCOCCC(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C14H18N2O/c1-2-10-17-11-7-12(13-5-3-8-15-13)14-6-4-9-16-14/h2-6,8-9,12,15-16H,1,7,10-11H2
InChIKeyOUUHBCHYRPYODH-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.07
Rot. Bonds7

About 2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole

2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole (PubChem CID 45118198) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole
PubChem CID45118198
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole
SMILESC=CCOCCC(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C14H18N2O/c1-2-10-17-11-7-12(13-5-3-8-15-13)14-6-4-9-16-14/h2-6,8-9,12,15-16H,1,7,10-11H2
InChIKeyOUUHBCHYRPYODH-UHFFFAOYSA-N
XLogP3.07
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole?
The IUPAC name of 2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole (CID 45118198) is 2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole.
What is the SMILES notation for 2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole?
The canonical SMILES for 2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole is C=CCOCCC(c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of 2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole?
The InChIKey is OUUHBCHYRPYODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-10-17-11-7-12(13-5-3-8-15-13)14-6-4-9-16-14/h2-6,8-9,12,15-16H,1,7,10-11H2.
What are the key properties of 2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole?
2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole has a molecular weight of 230.31 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-prop-2-enoxy-1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole is sourced from PubChem (CID 45118198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).