2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride

C8H12ClNO2 — CID 70019852

IUPAC2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride
SMILESC=CC1C=CN(CC(=O)O)C1.Cl
InChIInChI=1S/C8H11NO2.ClH/c1-2-7-3-4-9(5-7)6-8(10)11;/h2-4,7H,1,5-6H2,(H,10,11);1H
InChIKeyNMSSEUKUXLQKKD-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.12
Rot. Bonds3

About 2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride

2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride (PubChem CID 70019852) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride
PubChem CID70019852
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride
SMILESC=CC1C=CN(CC(=O)O)C1.Cl
InChIInChI=1S/C8H11NO2.ClH/c1-2-7-3-4-9(5-7)6-8(10)11;/h2-4,7H,1,5-6H2,(H,10,11);1H
InChIKeyNMSSEUKUXLQKKD-UHFFFAOYSA-N
XLogP1.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride (CID 70019852) is 2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride is C=CC1C=CN(CC(=O)O)C1.Cl.
What is the InChIKey of 2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride?
The InChIKey is NMSSEUKUXLQKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.ClH/c1-2-7-3-4-9(5-7)6-8(10)11;/h2-4,7H,1,5-6H2,(H,10,11);1H.
What are the key properties of 2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride?
2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride has a molecular weight of 189.64 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride is sourced from PubChem (CID 70019852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).