3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol

C14H16ClNO — CID 57252726

IUPAC3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol
SMILESCC(CCO)c1cc(-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C14H16ClNO/c1-10(5-6-17)14-8-12(9-16-14)11-3-2-4-13(15)7-11/h2-4,7-10,16-17H,5-6H2,1H3
InChIKeyYJJNNTHDHZDLNL-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.82
Rot. Bonds4

About 3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol

3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol (PubChem CID 57252726) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol
PubChem CID57252726
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol
SMILESCC(CCO)c1cc(-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C14H16ClNO/c1-10(5-6-17)14-8-12(9-16-14)11-3-2-4-13(15)7-11/h2-4,7-10,16-17H,5-6H2,1H3
InChIKeyYJJNNTHDHZDLNL-UHFFFAOYSA-N
XLogP3.82
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol?
The IUPAC name of 3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol (CID 57252726) is 3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol.
What is the SMILES notation for 3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol?
The canonical SMILES for 3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol is CC(CCO)c1cc(-c2cccc(Cl)c2)c[nH]1.
What is the InChIKey of 3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol?
The InChIKey is YJJNNTHDHZDLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-10(5-6-17)14-8-12(9-16-14)11-3-2-4-13(15)7-11/h2-4,7-10,16-17H,5-6H2,1H3.
What are the key properties of 3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol?
3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol has a molecular weight of 249.74 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)-1H-pyrrol-2-yl]butan-1-ol is sourced from PubChem (CID 57252726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).