3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole

C11H14ClN — CID 89071325

IUPAC3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole
SMILESC=C/C=C\c1ccn(CCCl)c1C
InChIInChI=1S/C11H14ClN/c1-3-4-5-11-6-8-13(9-7-12)10(11)2/h3-6,8H,1,7,9H2,2H3/b5-4-
InChIKeyCBUOAQWIXXLQTO-PLNGDYQASA-N
MW195.69 g/mol
LogP3.23
Rot. Bonds4

About 3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole

3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole (PubChem CID 89071325) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole
PubChem CID89071325
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole
SMILESC=C/C=C\c1ccn(CCCl)c1C
InChIInChI=1S/C11H14ClN/c1-3-4-5-11-6-8-13(9-7-12)10(11)2/h3-6,8H,1,7,9H2,2H3/b5-4-
InChIKeyCBUOAQWIXXLQTO-PLNGDYQASA-N
XLogP3.23
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole (CID 89071325) is 3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole is C=C/C=C\c1ccn(CCCl)c1C.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole?
The InChIKey is CBUOAQWIXXLQTO-PLNGDYQASA-N. The full InChI is InChI=1S/C11H14ClN/c1-3-4-5-11-6-8-13(9-7-12)10(11)2/h3-6,8H,1,7,9H2,2H3/b5-4-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole?
3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole has a molecular weight of 195.69 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole is sourced from PubChem (CID 89071325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).