(2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate

C8H11ClN2O3 — CID 67881177

IUPAC(2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate
SMILESCCCCc1nc(OC(=O)O)c(Cl)[nH]1
InChIInChI=1S/C8H11ClN2O3/c1-2-3-4-5-10-6(9)7(11-5)14-8(12)13/h2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyXUSHFIQFXPNFBO-UHFFFAOYSA-N
MW218.64 g/mol
LogP2.46
Rot. Bonds4

About (2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate

(2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate (PubChem CID 67881177) has the molecular formula C8H11ClN2O3 and a molecular weight of 218.64 g/mol. Its IUPAC name is (2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate
PubChem CID67881177
Molecular FormulaC8H11ClN2O3
Molecular Weight218.64 g/mol
Exact Mass218.05
IUPAC Name(2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate
SMILESCCCCc1nc(OC(=O)O)c(Cl)[nH]1
InChIInChI=1S/C8H11ClN2O3/c1-2-3-4-5-10-6(9)7(11-5)14-8(12)13/h2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyXUSHFIQFXPNFBO-UHFFFAOYSA-N
XLogP2.46
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
CID 18950842
2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride
CID 162015582
2-butyl-1H-imidazole-4,5-dicarboxylic acid
CID 19036100
(2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid
CID 19764492
diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
CID 10611949
2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 136951222
2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid
CID 167093860
2-butyl-5-methyl-1H-imidazol-4-ol
CID 67585569
2-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(2-propoxyphenyl)propanoic acid
CID 70576854
dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate
CID 13249248
2-butyl-4-chloro-5-(2-methylpropyl)-1H-imidazole
CID 58592722
1-(2-butyl-4-chloro-1H-imidazol-5-yl)propane-1,2,3-triol
CID 170819186

Frequently Asked Questions

What is the IUPAC name of (2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate?
The IUPAC name of (2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate (CID 67881177) is (2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate.
What is the SMILES notation for (2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate?
The canonical SMILES for (2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate is CCCCc1nc(OC(=O)O)c(Cl)[nH]1.
What is the InChIKey of (2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate?
The InChIKey is XUSHFIQFXPNFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O3/c1-2-3-4-5-10-6(9)7(11-5)14-8(12)13/h2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of (2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate?
(2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate has a molecular weight of 218.64 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate is sourced from PubChem (CID 67881177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).