1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole

C12H14ClN — CID 19826914

IUPAC1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole
SMILESCCc1ccc(N2CC=CC2)c(Cl)c1
InChIInChI=1S/C12H14ClN/c1-2-10-5-6-12(11(13)9-10)14-7-3-4-8-14/h3-6,9H,2,7-8H2,1H3
InChIKeyVPUWEJICGAGZSN-UHFFFAOYSA-N
MW207.70 g/mol
LogP3.28
Rot. Bonds2

About 1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole

1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole (PubChem CID 19826914) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole
PubChem CID19826914
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole
SMILESCCc1ccc(N2CC=CC2)c(Cl)c1
InChIInChI=1S/C12H14ClN/c1-2-10-5-6-12(11(13)9-10)14-7-3-4-8-14/h3-6,9H,2,7-8H2,1H3
InChIKeyVPUWEJICGAGZSN-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole?
The IUPAC name of 1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole (CID 19826914) is 1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole?
The canonical SMILES for 1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole is CCc1ccc(N2CC=CC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole?
The InChIKey is VPUWEJICGAGZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-2-10-5-6-12(11(13)9-10)14-7-3-4-8-14/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole?
1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole has a molecular weight of 207.70 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-ethylphenyl)-2,5-dihydropyrrole is sourced from PubChem (CID 19826914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).