2,4-dihydroxy-5-nitrobenzonitrile

C7H4N2O4 — CID 112719946

IUPAC2,4-dihydroxy-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C7H4N2O4/c8-3-4-1-5(9(12)13)7(11)2-6(4)10/h1-2,10-11H
InChIKeyZSXBAFMRSKHTNG-UHFFFAOYSA-N
MW180.12 g/mol
LogP0.88
Rot. Bonds1

About 2,4-dihydroxy-5-nitrobenzonitrile

2,4-dihydroxy-5-nitrobenzonitrile (PubChem CID 112719946) has the molecular formula C7H4N2O4 and a molecular weight of 180.12 g/mol. Its IUPAC name is 2,4-dihydroxy-5-nitrobenzonitrile.

Molecular Properties

Compound Name2,4-dihydroxy-5-nitrobenzonitrile
PubChem CID112719946
Molecular FormulaC7H4N2O4
Molecular Weight180.12 g/mol
Exact Mass180.02
IUPAC Name2,4-dihydroxy-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C7H4N2O4/c8-3-4-1-5(9(12)13)7(11)2-6(4)10/h1-2,10-11H
InChIKeyZSXBAFMRSKHTNG-UHFFFAOYSA-N
XLogP0.88
TPSA107.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 50.88
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

2-bromo-5-hydroxy-4-nitrobenzonitrile
CID 131260237
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
CID 152645874
2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile
CID 53221678
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
CID 134655507
4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile
CID 170475486
2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile
CID 135151173
2,4-diformyl-5-nitrobenzonitrile
CID 170996405
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799
azane;2,4-dinitrophenol;hydrate
CID 174664401
5-(5-hydroxy-2,4-dinitrophenoxy)-2,4-dinitrophenol
CID 102273145

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-5-nitrobenzonitrile?
The IUPAC name of 2,4-dihydroxy-5-nitrobenzonitrile (CID 112719946) is 2,4-dihydroxy-5-nitrobenzonitrile.
What is the SMILES notation for 2,4-dihydroxy-5-nitrobenzonitrile?
The canonical SMILES for 2,4-dihydroxy-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])c(O)cc1O.
What is the InChIKey of 2,4-dihydroxy-5-nitrobenzonitrile?
The InChIKey is ZSXBAFMRSKHTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O4/c8-3-4-1-5(9(12)13)7(11)2-6(4)10/h1-2,10-11H.
What are the key properties of 2,4-dihydroxy-5-nitrobenzonitrile?
2,4-dihydroxy-5-nitrobenzonitrile has a molecular weight of 180.12 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-5-nitrobenzonitrile is sourced from PubChem (CID 112719946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).