3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol

C10H16BrClN2O2 — CID 171861344

IUPAC3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol
SMILESCCCCc1nc(Cl)c(C(O)C(O)CBr)[nH]1
InChIInChI=1S/C10H16BrClN2O2/c1-2-3-4-7-13-8(10(12)14-7)9(16)6(15)5-11/h6,9,15-16H,2-5H2,1H3,(H,13,14)
InChIKeyXZICAGNOXHANGX-UHFFFAOYSA-N
MW311.61 g/mol
LogP2.19
Rot. Bonds6

About 3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol

3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol (PubChem CID 171861344) has the molecular formula C10H16BrClN2O2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol
PubChem CID171861344
Molecular FormulaC10H16BrClN2O2
Molecular Weight311.61 g/mol
Exact Mass310.01
IUPAC Name3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol
SMILESCCCCc1nc(Cl)c(C(O)C(O)CBr)[nH]1
InChIInChI=1S/C10H16BrClN2O2/c1-2-3-4-7-13-8(10(12)14-7)9(16)6(15)5-11/h6,9,15-16H,2-5H2,1H3,(H,13,14)
InChIKeyXZICAGNOXHANGX-UHFFFAOYSA-N
XLogP2.19
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2,3-triol
CID 170819186
2-butyl-4-chloro-5-(2-methylpropyl)-1H-imidazole
CID 58592722
(2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid
CID 19764492
methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816576
4-chloro-5-methyl-2-tetradecyl-1H-imidazole
CID 163997972
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanol
CID 66704125
2-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(2-propoxyphenyl)propanoic acid
CID 70576854
5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-2-methylpentan-1-ol
CID 107095280
ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
CID 18950842
1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone
CID 169419364
(2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 56708773
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine
CID 106224939

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol (CID 171861344) is 3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol is CCCCc1nc(Cl)c(C(O)C(O)CBr)[nH]1.
What is the InChIKey of 3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol?
The InChIKey is XZICAGNOXHANGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrClN2O2/c1-2-3-4-7-13-8(10(12)14-7)9(16)6(15)5-11/h6,9,15-16H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol?
3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol has a molecular weight of 311.61 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2-diol is sourced from PubChem (CID 171861344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).