4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile

C15H12N2O4 — CID 60723698

IUPAC4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
SMILESCC(O)c1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O4/c1-10(18)12-3-5-13(6-4-12)21-15-7-2-11(9-16)8-14(15)17(19)20/h2-8,10,18H,1H3
InChIKeyXGMQACKTECCDNP-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.31
Rot. Bonds4

About 4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile

4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile (PubChem CID 60723698) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
PubChem CID60723698
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
SMILESCC(O)c1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O4/c1-10(18)12-3-5-13(6-4-12)21-15-7-2-11(9-16)8-14(15)17(19)20/h2-8,10,18H,1H3
InChIKeyXGMQACKTECCDNP-UHFFFAOYSA-N
XLogP3.31
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
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-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
CID 133330261
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
CID 43506318
4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
CID 43506373
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201806
(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
CID 63647157
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile
CID 83118833
(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
CID 63372315
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile (CID 60723698) is 4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile is CC(O)c1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile?
The InChIKey is XGMQACKTECCDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10(18)12-3-5-13(6-4-12)21-15-7-2-11(9-16)8-14(15)17(19)20/h2-8,10,18H,1H3.
What are the key properties of 4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile?
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile has a molecular weight of 284.27 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 60723698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).