4-(2-hydroxyethylamino)-3-nitrobenzonitrile

C9H9N3O3 — CID 15001944

IUPAC4-(2-hydroxyethylamino)-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O3/c10-6-7-1-2-8(11-3-4-13)9(5-7)12(14)15/h1-2,5,11,13H,3-4H2
InChIKeyPWOSOZQHIRPPHP-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.87
Rot. Bonds4

About 4-(2-hydroxyethylamino)-3-nitrobenzonitrile

4-(2-hydroxyethylamino)-3-nitrobenzonitrile (PubChem CID 15001944) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 4-(2-hydroxyethylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-hydroxyethylamino)-3-nitrobenzonitrile
PubChem CID15001944
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name4-(2-hydroxyethylamino)-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O3/c10-6-7-1-2-8(11-3-4-13)9(5-7)12(14)15/h1-2,5,11,13H,3-4H2
InChIKeyPWOSOZQHIRPPHP-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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Related Compounds

4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
CID 19828933
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylamino)-3-nitrobenzonitrile?
The IUPAC name of 4-(2-hydroxyethylamino)-3-nitrobenzonitrile (CID 15001944) is 4-(2-hydroxyethylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2-hydroxyethylamino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(2-hydroxyethylamino)-3-nitrobenzonitrile is N#Cc1ccc(NCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-hydroxyethylamino)-3-nitrobenzonitrile?
The InChIKey is PWOSOZQHIRPPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c10-6-7-1-2-8(11-3-4-13)9(5-7)12(14)15/h1-2,5,11,13H,3-4H2.
What are the key properties of 4-(2-hydroxyethylamino)-3-nitrobenzonitrile?
4-(2-hydroxyethylamino)-3-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 4-(2-hydroxyethylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 15001944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).