2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile

C14H10Cl2N2O — CID 107936058

IUPAC2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C14H10Cl2N2O/c15-12-5-11(6-13(16)14(12)19)18-8-10-4-2-1-3-9(10)7-17/h1-6,18-19H,8H2
InChIKeyPRGPDYWMPFBYNM-UHFFFAOYSA-N
MW293.15 g/mol
LogP4.18
Rot. Bonds3

About 2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile

2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile (PubChem CID 107936058) has the molecular formula C14H10Cl2N2O and a molecular weight of 293.15 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile
PubChem CID107936058
Molecular FormulaC14H10Cl2N2O
Molecular Weight293.15 g/mol
Exact Mass292.02
IUPAC Name2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C14H10Cl2N2O/c15-12-5-11(6-13(16)14(12)19)18-8-10-4-2-1-3-9(10)7-17/h1-6,18-19H,8H2
InChIKeyPRGPDYWMPFBYNM-UHFFFAOYSA-N
XLogP4.18
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloroanilino)methyl]benzonitrile
CID 28580577
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile
CID 114017959
2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981
N-[2-[(3,5-dichloro-4-hydroxyanilino)methyl]phenyl]acetamide
CID 107679126
2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43168403
2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459
2,6-dichloro-4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]phenol
CID 69012492
2-[(3,4-dichloroanilino)methyl]phenol
CID 5078127
2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile
CID 43347941
4-[(4-bromo-2-chlorophenyl)methylamino]-2,6-dichlorophenol
CID 107678962

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile?
The IUPAC name of 2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile (CID 107936058) is 2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile is N#Cc1ccccc1CNc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile?
The InChIKey is PRGPDYWMPFBYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O/c15-12-5-11(6-13(16)14(12)19)18-8-10-4-2-1-3-9(10)7-17/h1-6,18-19H,8H2.
What are the key properties of 2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile?
2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile has a molecular weight of 293.15 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile is sourced from PubChem (CID 107936058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).