2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride

C8H11Cl4N2O2P — CID 162015582

IUPAC2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride
SMILESCCCCc1nc(C=O)c(Cl)[nH]1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C8H11ClN2O.Cl3OP/c1-2-3-4-7-10-6(5-12)8(9)11-7;1-5(2,3)4/h5H,2-4H2,1H3,(H,10,11);
InChIKeyYUBHSESSUAJXDD-UHFFFAOYSA-N
MW339.97 g/mol
LogP5.03
Rot. Bonds4

About 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride

2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride (PubChem CID 162015582) has the molecular formula C8H11Cl4N2O2P and a molecular weight of 339.97 g/mol. Its IUPAC name is 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride.

Molecular Properties

Compound Name2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride
PubChem CID162015582
Molecular FormulaC8H11Cl4N2O2P
Molecular Weight339.97 g/mol
Exact Mass337.93
IUPAC Name2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride
SMILESCCCCc1nc(C=O)c(Cl)[nH]1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C8H11ClN2O.Cl3OP/c1-2-3-4-7-10-6(5-12)8(9)11-7;1-5(2,3)4/h5H,2-4H2,1H3,(H,10,11);
InChIKeyYUBHSESSUAJXDD-UHFFFAOYSA-N
XLogP5.03
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.97
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid
CID 19764492
(2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate
CID 67881177
ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
CID 18950842
2-(4-butoxyphenyl)-5-chloro-1H-imidazole-4-carbaldehyde
CID 15099320
2-butyl-4-chloro-1H-imidazo[4,5-c]pyridine
CID 76850733
[4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde
CID 157295500
2-butyl-4-chloro-5-(2-methylpropyl)-1H-imidazole
CID 58592722
2-butyl-1H-imidazole-4,5-dicarboxylic acid
CID 19036100
4-chloro-5-methyl-2-tetradecyl-1H-imidazole
CID 163997972
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719572
6-butyl-1H-1,3,5-triazine-2,4-dithione
CID 15644801
5-bromo-2-ethyl-1H-imidazole-4-carbaldehyde
CID 10058687

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride?
The IUPAC name of 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride (CID 162015582) is 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride.
What is the SMILES notation for 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride?
The canonical SMILES for 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride is CCCCc1nc(C=O)c(Cl)[nH]1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride?
The InChIKey is YUBHSESSUAJXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O.Cl3OP/c1-2-3-4-7-10-6(5-12)8(9)11-7;1-5(2,3)4/h5H,2-4H2,1H3,(H,10,11);.
What are the key properties of 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride?
2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride has a molecular weight of 339.97 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde;phosphoryl trichloride is sourced from PubChem (CID 162015582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).