[5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid

C15H16Br2N3O4P — CID 44627140

IUPAC[5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Br)cc(Br)c21
InChIInChI=1S/C15H16Br2N3O4P/c1-7(2)6-20-14-9(17)5-8(16)12(18)13(14)19-15(20)10-3-4-11(24-10)25(21,22)23/h3-5,7H,6,18H2,1-2H3,(H2,21,22,23)
InChIKeyRXZNCHCSXGCWNX-UHFFFAOYSA-N
MW493.09 g/mol
LogP3.86
Rot. Bonds4

About [5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid

[5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid (PubChem CID 44627140) has the molecular formula C15H16Br2N3O4P and a molecular weight of 493.09 g/mol. Its IUPAC name is [5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
PubChem CID44627140
Molecular FormulaC15H16Br2N3O4P
Molecular Weight493.09 g/mol
Exact Mass490.92
IUPAC Name[5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Br)cc(Br)c21
InChIInChI=1S/C15H16Br2N3O4P/c1-7(2)6-20-14-9(17)5-8(16)12(18)13(14)19-15(20)10-3-4-11(24-10)25(21,22)23/h3-5,7H,6,18H2,1-2H3,(H2,21,22,23)
InChIKeyRXZNCHCSXGCWNX-UHFFFAOYSA-N
XLogP3.86
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.09
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid (CID 44627140) is [5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid is CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Br)cc(Br)c21.
What is the InChIKey of [5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The InChIKey is RXZNCHCSXGCWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N3O4P/c1-7(2)6-20-14-9(17)5-8(16)12(18)13(14)19-15(20)10-3-4-11(24-10)25(21,22)23/h3-5,7H,6,18H2,1-2H3,(H2,21,22,23).
What are the key properties of [5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
[5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid has a molecular weight of 493.09 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-5,7-dibromo-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 44627140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).