3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid

C11H12ClN2O5P — CID 66704512

IUPAC3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2ccccc2n1CP(=O)(O)OCl
InChIInChI=1S/C11H12ClN2O5P/c12-19-20(17,18)7-14-9-4-2-1-3-8(9)13-10(14)5-6-11(15)16/h1-4H,5-7H2,(H,15,16)(H,17,18)
InChIKeyLWTRQWFUUGSXFQ-UHFFFAOYSA-N
MW318.65 g/mol
LogP2.37
Rot. Bonds6

About 3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid

3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid (PubChem CID 66704512) has the molecular formula C11H12ClN2O5P and a molecular weight of 318.65 g/mol. Its IUPAC name is 3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid
PubChem CID66704512
Molecular FormulaC11H12ClN2O5P
Molecular Weight318.65 g/mol
Exact Mass318.02
IUPAC Name3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2ccccc2n1CP(=O)(O)OCl
InChIInChI=1S/C11H12ClN2O5P/c12-19-20(17,18)7-14-9-4-2-1-3-8(9)13-10(14)5-6-11(15)16/h1-4H,5-7H2,(H,15,16)(H,17,18)
InChIKeyLWTRQWFUUGSXFQ-UHFFFAOYSA-N
XLogP2.37
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-phenylethyl)benzimidazol-1-yl]propanoic acid
CID 82144764
3-(1-tert-butylbenzimidazol-2-yl)propanoic acid
CID 43142589
4-(2-propylbenzimidazol-1-yl)butanoic acid
CID 46784588
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid
CID 103208934
3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid
CID 121336455
3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid
CID 60783679
N-[2-[1-(3-amino-3-oxopropyl)benzimidazol-2-yl]ethyl]benzamide
CID 51532359
N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-2-ethylbutanamide
CID 16974712
N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 16974552
N-[2-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 110932441
N-[(1-benzylbenzimidazol-2-yl)methyl]-2-phenoxyacetamide
CID 993353

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid (CID 66704512) is 3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid is O=C(O)CCc1nc2ccccc2n1CP(=O)(O)OCl.
What is the InChIKey of 3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid?
The InChIKey is LWTRQWFUUGSXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN2O5P/c12-19-20(17,18)7-14-9-4-2-1-3-8(9)13-10(14)5-6-11(15)16/h1-4H,5-7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid?
3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid has a molecular weight of 318.65 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 66704512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).