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

C17H22Br2N2 — CID 5387605

IUPAC(5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole
SMILESCCC1=C(C)/C(=C/c2[nH]c(CBr)c(CC)c2C)N=C1CBr
InChIInChI=1S/C17H22Br2N2/c1-5-12-10(3)14(20-16(12)8-18)7-15-11(4)13(6-2)17(9-19)21-15/h7,20H,5-6,8-9H2,1-4H3/b15-7-
InChIKeyLJAVYACKXJLDQF-CHHVJCJISA-N
MW414.19 g/mol
LogP5.70
Rot. Bonds5

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

(5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole (PubChem CID 5387605) has the molecular formula C17H22Br2N2 and a molecular weight of 414.19 g/mol. Its IUPAC name is (5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole.

Molecular Properties

Compound Name(5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole
PubChem CID5387605
Molecular FormulaC17H22Br2N2
Molecular Weight414.19 g/mol
Exact Mass412.01
IUPAC Name(5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole
SMILESCCC1=C(C)/C(=C/c2[nH]c(CBr)c(CC)c2C)N=C1CBr
InChIInChI=1S/C17H22Br2N2/c1-5-12-10(3)14(20-16(12)8-18)7-15-11(4)13(6-2)17(9-19)21-15/h7,20H,5-6,8-9H2,1-4H3/b15-7-
InChIKeyLJAVYACKXJLDQF-CHHVJCJISA-N
XLogP5.70
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.19
LogP ≤ 55.70
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-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole?
The IUPAC name of (5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole (CID 5387605) is (5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole.
What is the SMILES notation for (5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole?
The canonical SMILES for (5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole is CCC1=C(C)/C(=C/c2[nH]c(CBr)c(CC)c2C)N=C1CBr.
What is the InChIKey of (5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole?
The InChIKey is LJAVYACKXJLDQF-CHHVJCJISA-N. The full InChI is InChI=1S/C17H22Br2N2/c1-5-12-10(3)14(20-16(12)8-18)7-15-11(4)13(6-2)17(9-19)21-15/h7,20H,5-6,8-9H2,1-4H3/b15-7-.
What are the key properties of (5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole?
(5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole has a molecular weight of 414.19 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(bromomethyl)-5-[[5-(bromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole is sourced from PubChem (CID 5387605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).