(2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid

C7H12ClN2O3P — CID 19764492

IUPAC(2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid
SMILESCCCCc1nc(Cl)c(P(=O)(O)O)[nH]1
InChIInChI=1S/C7H12ClN2O3P/c1-2-3-4-5-9-6(8)7(10-5)14(11,12)13/h2-4H2,1H3,(H,9,10)(H2,11,12,13)
InChIKeyFXLVPRZNMBEXAJ-UHFFFAOYSA-N
MW238.61 g/mol
LogP1.21
Rot. Bonds4

About (2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid

(2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid (PubChem CID 19764492) has the molecular formula C7H12ClN2O3P and a molecular weight of 238.61 g/mol. Its IUPAC name is (2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid.

Molecular Properties

Compound Name(2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid
PubChem CID19764492
Molecular FormulaC7H12ClN2O3P
Molecular Weight238.61 g/mol
Exact Mass238.03
IUPAC Name(2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid
SMILESCCCCc1nc(Cl)c(P(=O)(O)O)[nH]1
InChIInChI=1S/C7H12ClN2O3P/c1-2-3-4-5-9-6(8)7(10-5)14(11,12)13/h2-4H2,1H3,(H,9,10)(H2,11,12,13)
InChIKeyFXLVPRZNMBEXAJ-UHFFFAOYSA-N
XLogP1.21
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.61
LogP ≤ 51.21
H-Bond Donors ≤ 53
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 (2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid?
The IUPAC name of (2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid (CID 19764492) is (2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid.
What is the SMILES notation for (2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid?
The canonical SMILES for (2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid is CCCCc1nc(Cl)c(P(=O)(O)O)[nH]1.
What is the InChIKey of (2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid?
The InChIKey is FXLVPRZNMBEXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN2O3P/c1-2-3-4-5-9-6(8)7(10-5)14(11,12)13/h2-4H2,1H3,(H,9,10)(H2,11,12,13).
What are the key properties of (2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid?
(2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid has a molecular weight of 238.61 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-4-chloro-1H-imidazol-5-yl)phosphonic acid is sourced from PubChem (CID 19764492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).