3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile

C13H11ClN2O2 — CID 107807886

IUPAC3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccco2)c(Cl)c1
InChIInChI=1S/C13H11ClN2O2/c14-10-6-9(7-15)3-4-11(10)16-8-12(17)13-2-1-5-18-13/h1-6,12,16-17H,8H2
InChIKeyYNJBHTBZPOHCLI-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.95
Rot. Bonds4

About 3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile

3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile (PubChem CID 107807886) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile
PubChem CID107807886
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccco2)c(Cl)c1
InChIInChI=1S/C13H11ClN2O2/c14-10-6-9(7-15)3-4-11(10)16-8-12(17)13-2-1-5-18-13/h1-6,12,16-17H,8H2
InChIKeyYNJBHTBZPOHCLI-UHFFFAOYSA-N
XLogP2.95
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 107807773
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile
CID 107807867
4-bromo-2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile
CID 114002519
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
2-(5-chloro-2,4-dimethoxyanilino)-1-(furan-2-yl)ethanol
CID 60897326
2-(4-chloro-2,5-dimethoxyanilino)-1-(furan-2-yl)ethanol
CID 60898821
3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 113430538
4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 79002808
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
2-(3,5-dimethylanilino)-1-(furan-2-yl)ethanol
CID 55025105
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile (CID 107807886) is 3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile is N#Cc1ccc(NCC(O)c2ccco2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile?
The InChIKey is YNJBHTBZPOHCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-10-6-9(7-15)3-4-11(10)16-8-12(17)13-2-1-5-18-13/h1-6,12,16-17H,8H2.
What are the key properties of 3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile?
3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile has a molecular weight of 262.70 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile is sourced from PubChem (CID 107807886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).