(2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole

C13H20BrN — CID 129016490

IUPAC(2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole
SMILESC/C=c1\c(=C/CC)ccn1CCCCBr
InChIInChI=1S/C13H20BrN/c1-3-7-12-8-11-15(13(12)4-2)10-6-5-9-14/h4,7-8,11H,3,5-6,9-10H2,1-2H3/b12-7-,13-4+
InChIKeyVUVJFSMJZPQDPK-HYBOCQMISA-N
MW270.21 g/mol
LogP2.65
Rot. Bonds5

About (2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole

(2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole (PubChem CID 129016490) has the molecular formula C13H20BrN and a molecular weight of 270.21 g/mol. Its IUPAC name is (2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole.

Molecular Properties

Compound Name(2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole
PubChem CID129016490
Molecular FormulaC13H20BrN
Molecular Weight270.21 g/mol
Exact Mass269.08
IUPAC Name(2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole
SMILESC/C=c1\c(=C/CC)ccn1CCCCBr
InChIInChI=1S/C13H20BrN/c1-3-7-12-8-11-15(13(12)4-2)10-6-5-9-14/h4,7-8,11H,3,5-6,9-10H2,1-2H3/b12-7-,13-4+
InChIKeyVUVJFSMJZPQDPK-HYBOCQMISA-N
XLogP2.65
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole?
The IUPAC name of (2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole (CID 129016490) is (2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole.
What is the SMILES notation for (2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole?
The canonical SMILES for (2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole is C/C=c1\c(=C/CC)ccn1CCCCBr.
What is the InChIKey of (2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole?
The InChIKey is VUVJFSMJZPQDPK-HYBOCQMISA-N. The full InChI is InChI=1S/C13H20BrN/c1-3-7-12-8-11-15(13(12)4-2)10-6-5-9-14/h4,7-8,11H,3,5-6,9-10H2,1-2H3/b12-7-,13-4+.
What are the key properties of (2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole?
(2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole has a molecular weight of 270.21 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-1-(4-bromobutyl)-2-ethylidene-3-propylidenepyrrole is sourced from PubChem (CID 129016490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).