3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole

C14H14ClN — CID 91672400

IUPAC3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole
SMILESC=CCn1c(C)cc(Cl)c1-c1ccccc1
InChIInChI=1S/C14H14ClN/c1-3-9-16-11(2)10-13(15)14(16)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3
InChIKeyIRZJYORKIZIURB-UHFFFAOYSA-N
MW231.73 g/mol
LogP4.30
Rot. Bonds3

About 3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole

3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole (PubChem CID 91672400) has the molecular formula C14H14ClN and a molecular weight of 231.73 g/mol. Its IUPAC name is 3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole.

Molecular Properties

Compound Name3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole
PubChem CID91672400
Molecular FormulaC14H14ClN
Molecular Weight231.73 g/mol
Exact Mass231.08
IUPAC Name3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole
SMILESC=CCn1c(C)cc(Cl)c1-c1ccccc1
InChIInChI=1S/C14H14ClN/c1-3-9-16-11(2)10-13(15)14(16)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3
InChIKeyIRZJYORKIZIURB-UHFFFAOYSA-N
XLogP4.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 54.30
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 3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole?
The IUPAC name of 3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole (CID 91672400) is 3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole.
What is the SMILES notation for 3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole?
The canonical SMILES for 3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole is C=CCn1c(C)cc(Cl)c1-c1ccccc1.
What is the InChIKey of 3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole?
The InChIKey is IRZJYORKIZIURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN/c1-3-9-16-11(2)10-13(15)14(16)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3.
What are the key properties of 3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole?
3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole has a molecular weight of 231.73 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole is sourced from PubChem (CID 91672400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).