4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile

C14H11ClN2O2 — CID 61319496

IUPAC4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1cccc(O)c1O
InChIInChI=1S/C14H11ClN2O2/c15-11-5-4-9(7-16)12(6-11)17-8-10-2-1-3-13(18)14(10)19/h1-6,17-19H,8H2
InChIKeyAWTCGYQKPAUOOI-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.23
Rot. Bonds3

About 4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile

4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile (PubChem CID 61319496) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
PubChem CID61319496
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1cccc(O)c1O
InChIInChI=1S/C14H11ClN2O2/c15-11-5-4-9(7-16)12(6-11)17-8-10-2-1-3-13(18)14(10)19/h1-6,17-19H,8H2
InChIKeyAWTCGYQKPAUOOI-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'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile
CID 43681633
2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61317436
4-chloro-2-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43681566
4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile
CID 63326527
2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
CID 103252963
2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
CID 43681464
3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61319274
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol
CID 61319929
4-chloro-2-[(2-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780520

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile (CID 61319496) is 4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile is N#Cc1ccc(Cl)cc1NCc1cccc(O)c1O.
What is the InChIKey of 4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile?
The InChIKey is AWTCGYQKPAUOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c15-11-5-4-9(7-16)12(6-11)17-8-10-2-1-3-13(18)14(10)19/h1-6,17-19H,8H2.
What are the key properties of 4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile?
4-chloro-2-[(2,3-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 4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 61319496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).