benzyl 1-bromoimidazole-4-carboxylate;hydrochloride

C11H10BrClN2O2 — CID 174764433

IUPACbenzyl 1-bromoimidazole-4-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)c1cn(Br)cn1
InChIInChI=1S/C11H9BrN2O2.ClH/c12-14-6-10(13-8-14)11(15)16-7-9-4-2-1-3-5-9;/h1-6,8H,7H2;1H
InChIKeyIAZGXXMJHCAXCI-UHFFFAOYSA-N
MW317.57 g/mol
LogP2.82
Rot. Bonds3

About benzyl 1-bromoimidazole-4-carboxylate;hydrochloride

benzyl 1-bromoimidazole-4-carboxylate;hydrochloride (PubChem CID 174764433) has the molecular formula C11H10BrClN2O2 and a molecular weight of 317.57 g/mol. Its IUPAC name is benzyl 1-bromoimidazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 1-bromoimidazole-4-carboxylate;hydrochloride
PubChem CID174764433
Molecular FormulaC11H10BrClN2O2
Molecular Weight317.57 g/mol
Exact Mass315.96
IUPAC Namebenzyl 1-bromoimidazole-4-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)c1cn(Br)cn1
InChIInChI=1S/C11H9BrN2O2.ClH/c12-14-6-10(13-8-14)11(15)16-7-9-4-2-1-3-5-9;/h1-6,8H,7H2;1H
InChIKeyIAZGXXMJHCAXCI-UHFFFAOYSA-N
XLogP2.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.57
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499261
benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972
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CID 155038216
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
CID 139186683
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
benzyl benzoate
CID 2345
benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate
CID 61308676
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl carbonochloridate
CID 10387
benzyl 4-amino-5-fluoropyridine-2-carboxylate
CID 150520405

Frequently Asked Questions

What is the IUPAC name of benzyl 1-bromoimidazole-4-carboxylate;hydrochloride?
The IUPAC name of benzyl 1-bromoimidazole-4-carboxylate;hydrochloride (CID 174764433) is benzyl 1-bromoimidazole-4-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 1-bromoimidazole-4-carboxylate;hydrochloride?
The canonical SMILES for benzyl 1-bromoimidazole-4-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)c1cn(Br)cn1.
What is the InChIKey of benzyl 1-bromoimidazole-4-carboxylate;hydrochloride?
The InChIKey is IAZGXXMJHCAXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2.ClH/c12-14-6-10(13-8-14)11(15)16-7-9-4-2-1-3-5-9;/h1-6,8H,7H2;1H.
What are the key properties of benzyl 1-bromoimidazole-4-carboxylate;hydrochloride?
benzyl 1-bromoimidazole-4-carboxylate;hydrochloride has a molecular weight of 317.57 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-bromoimidazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 174764433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).