(E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride

C6H5BrClN3 — CID 137084820

IUPAC(E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(/Br)c1ncc[nH]1
InChIInChI=1S/C6H5BrClN3/c7-4(3-5(8)9)6-10-1-2-11-6/h1-3,9H,(H,10,11)/b4-3+,9-5-
InChIKeyYNFQDJCTIYIVIO-BEHOXYOFSA-N
MW234.48 g/mol
LogP2.36
Rot. Bonds2

About (E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride

(E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride (PubChem CID 137084820) has the molecular formula C6H5BrClN3 and a molecular weight of 234.48 g/mol. Its IUPAC name is (E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride.

Molecular Properties

Compound Name(E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride
PubChem CID137084820
Molecular FormulaC6H5BrClN3
Molecular Weight234.48 g/mol
Exact Mass232.94
IUPAC Name(E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(/Br)c1ncc[nH]1
InChIInChI=1S/C6H5BrClN3/c7-4(3-5(8)9)6-10-1-2-11-6/h1-3,9H,(H,10,11)/b4-3+,9-5-
InChIKeyYNFQDJCTIYIVIO-BEHOXYOFSA-N
XLogP2.36
TPSA52.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.48
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1H-imidazole-2-carboximidoyl cyanide
CID 142453950
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2-[(Z)-but-2-en-2-yl]-1H-imidazole
CID 169206426
3-chloro-1-(1H-imidazol-2-yl)propan-1-one
CID 19700809
3-(1H-imidazol-2-yl)-2-methylbut-2-enal
CID 140612646
1H-imidazole-2-carbothioamide
CID 18521648
azane;cobalt;1H-imidazole-2-carboxylic acid
CID 175883152
6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid
CID 70351251
4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile
CID 139323556
(Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one
CID 142610359
(Z)-1-(1H-imidazol-2-yl)ethylidenehydrazine
CID 137270945

Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride?
The IUPAC name of (E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride (CID 137084820) is (E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride.
What is the SMILES notation for (E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride?
The canonical SMILES for (E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride is [H]/N=C(Cl)/C=C(/Br)c1ncc[nH]1.
What is the InChIKey of (E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride?
The InChIKey is YNFQDJCTIYIVIO-BEHOXYOFSA-N. The full InChI is InChI=1S/C6H5BrClN3/c7-4(3-5(8)9)6-10-1-2-11-6/h1-3,9H,(H,10,11)/b4-3+,9-5-.
What are the key properties of (E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride?
(E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride has a molecular weight of 234.48 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-3-(1H-imidazol-2-yl)prop-2-enimidoyl chloride is sourced from PubChem (CID 137084820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).