2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile

C14H11ClN2O2 — CID 43168403

IUPAC2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(O)cc2O)cc1Cl
InChIInChI=1S/C14H11ClN2O2/c15-13-5-11(3-1-9(13)7-16)17-8-10-2-4-12(18)6-14(10)19/h1-6,17-19H,8H2
InChIKeyVHYUQUJXNAXYJP-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.23
Rot. Bonds3

About 2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile

2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile (PubChem CID 43168403) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
PubChem CID43168403
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(O)cc2O)cc1Cl
InChIInChI=1S/C14H11ClN2O2/c15-13-5-11(3-1-9(13)7-16)17-8-10-2-4-12(18)6-14(10)19/h1-6,17-19H,8H2
InChIKeyVHYUQUJXNAXYJP-UHFFFAOYSA-N
XLogP3.23
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43681566
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
CID 43721464
2-chloro-4-[(3-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 115658600
2-chloro-5-[(2,4-dihydroxyphenyl)methylamino]benzamide
CID 43713579
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol
CID 43245798
2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile
CID 43347941
4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
CID 43727146
N-(3-chloro-4-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80741182
2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile
CID 133299332
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile
CID 107936058
2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 62318189

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile (CID 43168403) is 2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(O)cc2O)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile?
The InChIKey is VHYUQUJXNAXYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c15-13-5-11(3-1-9(13)7-16)17-8-10-2-4-12(18)6-14(10)19/h1-6,17-19H,8H2.
What are the key properties of 2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile?
2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile has a molecular weight of 274.71 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43168403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).