2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile

C10H12N2O3 — CID 168594955

IUPAC2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile
SMILESN#Cc1cccc(O)c1NCC(O)CO
InChIInChI=1S/C10H12N2O3/c11-4-7-2-1-3-9(15)10(7)12-5-8(14)6-13/h1-3,8,12-15H,5-6H2
InChIKeyIPVVPLFJLHDKTK-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.03
Rot. Bonds4

About 2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile

2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile (PubChem CID 168594955) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile
PubChem CID168594955
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile
SMILESN#Cc1cccc(O)c1NCC(O)CO
InChIInChI=1S/C10H12N2O3/c11-4-7-2-1-3-9(15)10(7)12-5-8(14)6-13/h1-3,8,12-15H,5-6H2
InChIKeyIPVVPLFJLHDKTK-UHFFFAOYSA-N
XLogP0.03
TPSA96.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile
CID 168597486
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile
CID 107107074
5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile
CID 168594037
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile
CID 168594427
2-(2,3-dihydroxypropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79877007
2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609627
3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile
CID 133351346
3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile
CID 168637764

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile?
The IUPAC name of 2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile (CID 168594955) is 2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile is N#Cc1cccc(O)c1NCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile?
The InChIKey is IPVVPLFJLHDKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c11-4-7-2-1-3-9(15)10(7)12-5-8(14)6-13/h1-3,8,12-15H,5-6H2.
What are the key properties of 2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile?
2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile has a molecular weight of 208.22 g/mol, XLogP of 0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile is sourced from PubChem (CID 168594955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).