3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one

C14H16ClNO — CID 58270648

IUPAC3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one
SMILESCC(=O)C(C)c1ccc(N2CC=CC2)c(Cl)c1
InChIInChI=1S/C14H16ClNO/c1-10(11(2)17)12-5-6-14(13(15)9-12)16-7-3-4-8-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyXDNAUIIBVAKRCG-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.41
Rot. Bonds3

About 3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one

3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one (PubChem CID 58270648) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one
PubChem CID58270648
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one
SMILESCC(=O)C(C)c1ccc(N2CC=CC2)c(Cl)c1
InChIInChI=1S/C14H16ClNO/c1-10(11(2)17)12-5-6-14(13(15)9-12)16-7-3-4-8-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyXDNAUIIBVAKRCG-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate
CID 139880340
2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
CID 12820634
3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
CID 64683147
1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 62907806
1-(2-chloro-4-iodophenyl)-2,5-dihydropyrrole
CID 107606932
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
3-(4-chlorophenyl)butan-2-one
CID 21269944
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
CID 62908706
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 62910177
2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid
CID 117380058
methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate
CID 117481301

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one?
The IUPAC name of 3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one (CID 58270648) is 3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one.
What is the SMILES notation for 3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one?
The canonical SMILES for 3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one is CC(=O)C(C)c1ccc(N2CC=CC2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one?
The InChIKey is XDNAUIIBVAKRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-10(11(2)17)12-5-6-14(13(15)9-12)16-7-3-4-8-16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one?
3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one has a molecular weight of 249.74 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one is sourced from PubChem (CID 58270648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).