[1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate

C7H8ClNO2 — CID 174933279

IUPAC[1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate
SMILESO=COC(Cl)Cc1ccc[nH]1
InChIInChI=1S/C7H8ClNO2/c8-7(11-5-10)4-6-2-1-3-9-6/h1-3,5,7,9H,4H2
InChIKeyWOMGESIWKBYRHC-UHFFFAOYSA-N
MW173.60 g/mol
LogP1.30
Rot. Bonds4

About [1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate

[1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate (PubChem CID 174933279) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is [1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate.

Molecular Properties

Compound Name[1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate
PubChem CID174933279
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name[1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate
SMILESO=COC(Cl)Cc1ccc[nH]1
InChIInChI=1S/C7H8ClNO2/c8-7(11-5-10)4-6-2-1-3-9-6/h1-3,5,7,9H,4H2
InChIKeyWOMGESIWKBYRHC-UHFFFAOYSA-N
XLogP1.30
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate?
The IUPAC name of [1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate (CID 174933279) is [1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate.
What is the SMILES notation for [1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate?
The canonical SMILES for [1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate is O=COC(Cl)Cc1ccc[nH]1.
What is the InChIKey of [1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate?
The InChIKey is WOMGESIWKBYRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2/c8-7(11-5-10)4-6-2-1-3-9-6/h1-3,5,7,9H,4H2.
What are the key properties of [1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate?
[1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate has a molecular weight of 173.60 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-2-(1H-pyrrol-2-yl)ethyl] formate is sourced from PubChem (CID 174933279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).