(Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine

C7H9BrClN3 — CID 166873196

IUPAC(Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine
SMILESCC(N)(Cl)/C=C\c1ncc(Br)[nH]1
InChIInChI=1S/C7H9BrClN3/c1-7(9,10)3-2-6-11-4-5(8)12-6/h2-4H,10H2,1H3,(H,11,12)/b3-2-
InChIKeyJBWXNOUITRNQOU-IHWYPQMZSA-N
MW250.53 g/mol
LogP2.10
Rot. Bonds2

About (Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine

(Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine (PubChem CID 166873196) has the molecular formula C7H9BrClN3 and a molecular weight of 250.53 g/mol. Its IUPAC name is (Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine.

Molecular Properties

Compound Name(Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine
PubChem CID166873196
Molecular FormulaC7H9BrClN3
Molecular Weight250.53 g/mol
Exact Mass248.97
IUPAC Name(Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine
SMILESCC(N)(Cl)/C=C\c1ncc(Br)[nH]1
InChIInChI=1S/C7H9BrClN3/c1-7(9,10)3-2-6-11-4-5(8)12-6/h2-4H,10H2,1H3,(H,11,12)/b3-2-
InChIKeyJBWXNOUITRNQOU-IHWYPQMZSA-N
XLogP2.10
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.53
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine?
The IUPAC name of (Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine (CID 166873196) is (Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine.
What is the SMILES notation for (Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine?
The canonical SMILES for (Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine is CC(N)(Cl)/C=C\c1ncc(Br)[nH]1.
What is the InChIKey of (Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine?
The InChIKey is JBWXNOUITRNQOU-IHWYPQMZSA-N. The full InChI is InChI=1S/C7H9BrClN3/c1-7(9,10)3-2-6-11-4-5(8)12-6/h2-4H,10H2,1H3,(H,11,12)/b3-2-.
What are the key properties of (Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine?
(Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine has a molecular weight of 250.53 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-bromo-1H-imidazol-2-yl)-2-chlorobut-3-en-2-amine is sourced from PubChem (CID 166873196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).