2-(2-hydroxyethylamino)-5-nitrobenzonitrile

C9H9N3O3 — CID 600590

IUPAC2-(2-hydroxyethylamino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C9H9N3O3/c10-6-7-5-8(12(14)15)1-2-9(7)11-3-4-13/h1-2,5,11,13H,3-4H2
InChIKeyAADOGXABUHCROC-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.87
Rot. Bonds4

About 2-(2-hydroxyethylamino)-5-nitrobenzonitrile

2-(2-hydroxyethylamino)-5-nitrobenzonitrile (PubChem CID 600590) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)-5-nitrobenzonitrile
PubChem CID600590
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name2-(2-hydroxyethylamino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C9H9N3O3/c10-6-7-5-8(12(14)15)1-2-9(7)11-3-4-13/h1-2,5,11,13H,3-4H2
InChIKeyAADOGXABUHCROC-UHFFFAOYSA-N
XLogP0.87
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-hydroxyethylamino)-5-nitrobenzonitrile (CID 600590) is 2-(2-hydroxyethylamino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-hydroxyethylamino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-hydroxyethylamino)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCCO.
What is the InChIKey of 2-(2-hydroxyethylamino)-5-nitrobenzonitrile?
The InChIKey is AADOGXABUHCROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c10-6-7-5-8(12(14)15)1-2-9(7)11-3-4-13/h1-2,5,11,13H,3-4H2.
What are the key properties of 2-(2-hydroxyethylamino)-5-nitrobenzonitrile?
2-(2-hydroxyethylamino)-5-nitrobenzonitrile has a molecular weight of 207.19 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)-5-nitrobenzonitrile is sourced from PubChem (CID 600590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).