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

C14H12N2O2 — CID 61317436

IUPAC2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1cccc(O)c1O
InChIInChI=1S/C14H12N2O2/c15-8-10-4-1-2-6-12(10)16-9-11-5-3-7-13(17)14(11)18/h1-7,16-18H,9H2
InChIKeyURTGHAOIWOPKFI-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.58
Rot. Bonds3

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

2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile (PubChem CID 61317436) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
PubChem CID61317436
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1cccc(O)c1O
InChIInChI=1S/C14H12N2O2/c15-8-10-4-1-2-6-12(10)16-9-11-5-3-7-13(17)14(11)18/h1-7,16-18H,9H2
InChIKeyURTGHAOIWOPKFI-UHFFFAOYSA-N
XLogP2.58
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.58
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

2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
CID 81317628
3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61318684
3-[(2-methylanilino)methyl]benzene-1,2-diol
CID 61320102
2-[(2-hydroxy-5-methoxyphenyl)methylamino]benzonitrile
CID 28615921
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 43583479
N-(2-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80740419
2-[2-[(2,3-dihydroxyphenyl)methylamino]phenyl]acetamide
CID 61317267
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile (CID 61317436) is 2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile is N#Cc1ccccc1NCc1cccc(O)c1O.
What is the InChIKey of 2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile?
The InChIKey is URTGHAOIWOPKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c15-8-10-4-1-2-6-12(10)16-9-11-5-3-7-13(17)14(11)18/h1-7,16-18H,9H2.
What are the key properties of 2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile?
2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile has a molecular weight of 240.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 61317436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).