4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile

C14H7N3O4 — CID 152645874

IUPAC4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc([N+](=O)[O-])c(O)c2)cc1C#N
InChIInChI=1S/C14H7N3O4/c15-7-9-1-2-11(5-10(9)8-16)21-12-3-4-13(17(19)20)14(18)6-12/h1-6,18H
InChIKeyZGNIOKRDXLTAFO-UHFFFAOYSA-N
MW281.23 g/mol
LogP2.84
Rot. Bonds3

About 4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile

4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile (PubChem CID 152645874) has the molecular formula C14H7N3O4 and a molecular weight of 281.23 g/mol. Its IUPAC name is 4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
PubChem CID152645874
Molecular FormulaC14H7N3O4
Molecular Weight281.23 g/mol
Exact Mass281.04
IUPAC Name4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc([N+](=O)[O-])c(O)c2)cc1C#N
InChIInChI=1S/C14H7N3O4/c15-7-9-1-2-11(5-10(9)8-16)21-12-3-4-13(17(19)20)14(18)6-12/h1-6,18H
InChIKeyZGNIOKRDXLTAFO-UHFFFAOYSA-N
XLogP2.84
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594
5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500593
methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 160767695
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
ethane;5-methoxy-2-nitrophenol
CID 143133372
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
CID 115501554
4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile
CID 107708799
2,4-dihydroxy-5-nitrobenzonitrile
CID 112719946
4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile
CID 106485588
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile (CID 152645874) is 4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ccc([N+](=O)[O-])c(O)c2)cc1C#N.
What is the InChIKey of 4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is ZGNIOKRDXLTAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O4/c15-7-9-1-2-11(5-10(9)8-16)21-12-3-4-13(17(19)20)14(18)6-12/h1-6,18H.
What are the key properties of 4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile?
4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 281.23 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 152645874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).