1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone

C14H14ClNO — CID 14612751

IUPAC1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1Cc1ccccc1CCl
InChIInChI=1S/C14H14ClNO/c1-11(17)14-7-4-8-16(14)10-13-6-3-2-5-12(13)9-15/h2-8H,9-10H2,1H3
InChIKeySNGOMENFVDUTSU-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.48
Rot. Bonds4

About 1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone

1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone (PubChem CID 14612751) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone
PubChem CID14612751
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1Cc1ccccc1CCl
InChIInChI=1S/C14H14ClNO/c1-11(17)14-7-4-8-16(14)10-13-6-3-2-5-12(13)9-15/h2-8H,9-10H2,1H3
InChIKeySNGOMENFVDUTSU-UHFFFAOYSA-N
XLogP3.48
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone
CID 106865793
1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
CID 79106384
1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone
CID 79106592
methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 162744008
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811
2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid
CID 114653807
2-(2-acetylpyrrol-1-yl)acetonitrile
CID 79106170
1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone
CID 79107443
1-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrol-2-yl]ethanone
CID 79107228
1-[1-[(1-methylindazol-3-yl)methyl]pyrrol-2-yl]ethanone
CID 79107232
[1-[(2-hydroxyphenyl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 71083233
1-[1-(thiadiazol-4-ylmethyl)pyrrol-2-yl]ethanone
CID 130549719

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone (CID 14612751) is 1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone is CC(=O)c1cccn1Cc1ccccc1CCl.
What is the InChIKey of 1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone?
The InChIKey is SNGOMENFVDUTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-11(17)14-7-4-8-16(14)10-13-6-3-2-5-12(13)9-15/h2-8H,9-10H2,1H3.
What are the key properties of 1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone?
1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone has a molecular weight of 247.72 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone is sourced from PubChem (CID 14612751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).