(4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium

C8H13BrN2O2P+ — CID 67884830

IUPAC(4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium
SMILESCCCCc1nc(Br)c(C[P+](=O)O)[nH]1
InChIInChI=1S/C8H12BrN2O2P/c1-2-3-4-7-10-6(5-14(12)13)8(9)11-7/h2-5H2,1H3,(H-,10,11,12,13)/p+1
InChIKeyQBLMQPCJRZTYMQ-UHFFFAOYSA-O
MW280.08 g/mol
LogP2.75
Rot. Bonds5

About (4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium

(4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium (PubChem CID 67884830) has the molecular formula C8H13BrN2O2P+ and a molecular weight of 280.08 g/mol. Its IUPAC name is (4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium.

Molecular Properties

Compound Name(4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium
PubChem CID67884830
Molecular FormulaC8H13BrN2O2P+
Molecular Weight280.08 g/mol
Exact Mass278.99
IUPAC Name(4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium
SMILESCCCCc1nc(Br)c(C[P+](=O)O)[nH]1
InChIInChI=1S/C8H12BrN2O2P/c1-2-3-4-7-10-6(5-14(12)13)8(9)11-7/h2-5H2,1H3,(H-,10,11,12,13)/p+1
InChIKeyQBLMQPCJRZTYMQ-UHFFFAOYSA-O
XLogP2.75
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.08
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium?
The IUPAC name of (4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium (CID 67884830) is (4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium.
What is the SMILES notation for (4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium?
The canonical SMILES for (4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium is CCCCc1nc(Br)c(C[P+](=O)O)[nH]1.
What is the InChIKey of (4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium?
The InChIKey is QBLMQPCJRZTYMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12BrN2O2P/c1-2-3-4-7-10-6(5-14(12)13)8(9)11-7/h2-5H2,1H3,(H-,10,11,12,13)/p+1.
What are the key properties of (4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium?
(4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium has a molecular weight of 280.08 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium is sourced from PubChem (CID 67884830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).