(5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole

C16H20Br2N2 — CID 5376528

IUPAC(5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole
SMILESCCC1=C(C)C(Br)=N/C1=C\c1[nH]c(CBr)c(CC)c1C
InChIInChI=1S/C16H20Br2N2/c1-5-11-9(3)13(19-15(11)8-17)7-14-12(6-2)10(4)16(18)20-14/h7,19H,5-6,8H2,1-4H3/b14-7-
InChIKeyCASKNQKQVYRAOG-AUWJEWJLSA-N
MW400.16 g/mol
LogP5.65
Rot. Bonds4

About (5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole

(5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole (PubChem CID 5376528) has the molecular formula C16H20Br2N2 and a molecular weight of 400.16 g/mol. Its IUPAC name is (5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole.

Molecular Properties

Compound Name(5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole
PubChem CID5376528
Molecular FormulaC16H20Br2N2
Molecular Weight400.16 g/mol
Exact Mass398.00
IUPAC Name(5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole
SMILESCCC1=C(C)C(Br)=N/C1=C\c1[nH]c(CBr)c(CC)c1C
InChIInChI=1S/C16H20Br2N2/c1-5-11-9(3)13(19-15(11)8-17)7-14-12(6-2)10(4)16(18)20-14/h7,19H,5-6,8H2,1-4H3/b14-7-
InChIKeyCASKNQKQVYRAOG-AUWJEWJLSA-N
XLogP5.65
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.16
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole?
The IUPAC name of (5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole (CID 5376528) is (5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole.
What is the SMILES notation for (5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole?
The canonical SMILES for (5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole is CCC1=C(C)C(Br)=N/C1=C\c1[nH]c(CBr)c(CC)c1C.
What is the InChIKey of (5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole?
The InChIKey is CASKNQKQVYRAOG-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H20Br2N2/c1-5-11-9(3)13(19-15(11)8-17)7-14-12(6-2)10(4)16(18)20-14/h7,19H,5-6,8H2,1-4H3/b14-7-.
What are the key properties of (5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole?
(5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole has a molecular weight of 400.16 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-bromo-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrole is sourced from PubChem (CID 5376528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).