[2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid

C13H11BCl2N2O2 — CID 169383884

IUPAC[2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid
SMILESOB(O)c1c(Cl)ccc(C=NNc2ccccc2)c1Cl
InChIInChI=1S/C13H11BCl2N2O2/c15-11-7-6-9(13(16)12(11)14(19)20)8-17-18-10-4-2-1-3-5-10/h1-8,18-20H
InChIKeyFHDDADBNWPXIHN-UHFFFAOYSA-N
MW308.96 g/mol
LogP2.12
Rot. Bonds4

About [2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid

[2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid (PubChem CID 169383884) has the molecular formula C13H11BCl2N2O2 and a molecular weight of 308.96 g/mol. Its IUPAC name is [2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid
PubChem CID169383884
Molecular FormulaC13H11BCl2N2O2
Molecular Weight308.96 g/mol
Exact Mass308.03
IUPAC Name[2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid
SMILESOB(O)c1c(Cl)ccc(C=NNc2ccccc2)c1Cl
InChIInChI=1S/C13H11BCl2N2O2/c15-11-7-6-9(13(16)12(11)14(19)20)8-17-18-10-4-2-1-3-5-10/h1-8,18-20H
InChIKeyFHDDADBNWPXIHN-UHFFFAOYSA-N
XLogP2.12
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.96
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-2-iodophenyl)methylideneamino]aniline
CID 169383776
4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]phenol
CID 4174590
N-[(2-chloro-3,5-difluorophenyl)methylideneamino]aniline
CID 169382591
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-4-methylaniline
CID 9059450
2-chloro-6-[(phenylhydrazinylidene)methyl]-4-propan-2-ylphenol
CID 169382336
3,5-dichloro-4-[(phenylhydrazinylidene)methyl]benzonitrile
CID 169383531
N-[(3-bromo-2-chloro-6-methoxyphenyl)methylideneamino]aniline
CID 169384145
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methylaniline
CID 9060596
4-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]benzenesulfonic acid
CID 5356621
2-fluoro-3-iodo-6-[(phenylhydrazinylidene)methyl]phenol
CID 169384110
N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382695
3-methoxy-4-[(phenylhydrazinylidene)methyl]phenol
CID 169381641

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid?
The IUPAC name of [2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid (CID 169383884) is [2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid.
What is the SMILES notation for [2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid?
The canonical SMILES for [2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid is OB(O)c1c(Cl)ccc(C=NNc2ccccc2)c1Cl.
What is the InChIKey of [2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid?
The InChIKey is FHDDADBNWPXIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BCl2N2O2/c15-11-7-6-9(13(16)12(11)14(19)20)8-17-18-10-4-2-1-3-5-10/h1-8,18-20H.
What are the key properties of [2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid?
[2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid has a molecular weight of 308.96 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-3-[(phenylhydrazinylidene)methyl]phenyl]boronic acid is sourced from PubChem (CID 169383884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).