[4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid

C12H11BClFN2O4 — CID 140707720

IUPAC[4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid
SMILESCOc1ccc(C(O)c2cc(B(O)O)c(F)cc2Cl)nn1
InChIInChI=1S/C12H11BClFN2O4/c1-21-11-3-2-10(16-17-11)12(18)6-4-7(13(19)20)9(15)5-8(6)14/h2-5,12,18-20H,1H3
InChIKeyHDORZPJOULKNHN-UHFFFAOYSA-N
MW312.49 g/mol
LogP0.04
Rot. Bonds4

About [4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid

[4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid (PubChem CID 140707720) has the molecular formula C12H11BClFN2O4 and a molecular weight of 312.49 g/mol. Its IUPAC name is [4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid
PubChem CID140707720
Molecular FormulaC12H11BClFN2O4
Molecular Weight312.49 g/mol
Exact Mass312.05
IUPAC Name[4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid
SMILESCOc1ccc(C(O)c2cc(B(O)O)c(F)cc2Cl)nn1
InChIInChI=1S/C12H11BClFN2O4/c1-21-11-3-2-10(16-17-11)12(18)6-4-7(13(19)20)9(15)5-8(6)14/h2-5,12,18-20H,1H3
InChIKeyHDORZPJOULKNHN-UHFFFAOYSA-N
XLogP0.04
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid (CID 140707720) is [4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid is COc1ccc(C(O)c2cc(B(O)O)c(F)cc2Cl)nn1.
What is the InChIKey of [4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid?
The InChIKey is HDORZPJOULKNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BClFN2O4/c1-21-11-3-2-10(16-17-11)12(18)6-4-7(13(19)20)9(15)5-8(6)14/h2-5,12,18-20H,1H3.
What are the key properties of [4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid?
[4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid has a molecular weight of 312.49 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-fluoro-5-[hydroxy-(6-methoxypyridazin-3-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 140707720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).