2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile

C14H11ClN2O2 — CID 54887295

IUPAC2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile
SMILESN#CC(Nc1cccc(Cl)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11ClN2O2/c15-10-2-1-3-11(7-10)17-12(8-16)9-4-5-13(18)14(19)6-9/h1-7,12,17-19H
InChIKeyGSOLCHDSLUXIML-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.43
Rot. Bonds3

About 2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile

2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile (PubChem CID 54887295) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile
PubChem CID54887295
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile
SMILESN#CC(Nc1cccc(Cl)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11ClN2O2/c15-10-2-1-3-11(7-10)17-12(8-16)9-4-5-13(18)14(19)6-9/h1-7,12,17-19H
InChIKeyGSOLCHDSLUXIML-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloroanilino)-2-(3-hydroxyphenyl)acetonitrile
CID 54887017
5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile
CID 107936312
2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
CID 54887016
2-(3-fluoroanilino)-2-(3-fluoro-4-hydroxyphenyl)acetonitrile
CID 107686150
2-(3-bromoanilino)-2-(3-fluoro-4-hydroxyphenyl)acetonitrile
CID 107686152
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
CID 81145148
2-anilino-2-(3-hydroxyphenyl)acetonitrile
CID 2771792
2-(3-chloroanilino)-2-(2-ethylphenyl)acetonitrile
CID 62415277
(2S)-2-(3,5-dichloroanilino)-2-phenylacetonitrile
CID 6925339
2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile
CID 54887298
(2R)-2-anilino-2-(4-hydroxyphenyl)acetonitrile
CID 93003138
(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
CID 28699729

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile?
The IUPAC name of 2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile (CID 54887295) is 2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile is N#CC(Nc1cccc(Cl)c1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile?
The InChIKey is GSOLCHDSLUXIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c15-10-2-1-3-11(7-10)17-12(8-16)9-4-5-13(18)14(19)6-9/h1-7,12,17-19H.
What are the key properties of 2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile?
2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile has a molecular weight of 274.71 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile is sourced from PubChem (CID 54887295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).