3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide

C9H13ClN2O — CID 115162633

IUPAC3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
SMILESO=C(CCCl)NCCc1ccc[nH]1
InChIInChI=1S/C9H13ClN2O/c10-5-3-9(13)12-7-4-8-2-1-6-11-8/h1-2,6,11H,3-5,7H2,(H,12,13)
InChIKeyWCOFBZYRUFUBDW-UHFFFAOYSA-N
MW200.67 g/mol
LogP1.30
Rot. Bonds5

About 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide

3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide (PubChem CID 115162633) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
PubChem CID115162633
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
SMILESO=C(CCCl)NCCc1ccc[nH]1
InChIInChI=1S/C9H13ClN2O/c10-5-3-9(13)12-7-4-8-2-1-6-11-8/h1-2,6,11H,3-5,7H2,(H,12,13)
InChIKeyWCOFBZYRUFUBDW-UHFFFAOYSA-N
XLogP1.30
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid
CID 115163534
2-oxo-N-[2-(1H-pyrrol-2-yl)ethyl]acetamide
CID 115166553
N-[2-(1H-pyrrol-2-yl)ethyl]prop-2-ynamide
CID 130684110
N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine
CID 115215062
3-chloro-N-[2-(1H-pyrrol-3-yl)ethyl]propanamide
CID 115162634
3-(1H-pyrrol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 110685191
3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine
CID 115215842
4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one
CID 115235928
3-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 588711
3-chloro-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115162696
2-[2-(1H-pyrrol-2-yl)ethylamino]acetic acid
CID 83635683
2-oxo-N-[2-(1H-pyrrol-2-yl)ethyl]hexadecanamide
CID 174517586

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide?
The IUPAC name of 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide (CID 115162633) is 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide?
The canonical SMILES for 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide is O=C(CCCl)NCCc1ccc[nH]1.
What is the InChIKey of 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide?
The InChIKey is WCOFBZYRUFUBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c10-5-3-9(13)12-7-4-8-2-1-6-11-8/h1-2,6,11H,3-5,7H2,(H,12,13).
What are the key properties of 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide?
3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide has a molecular weight of 200.67 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide is sourced from PubChem (CID 115162633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).