5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile

C15H12N2O4 — CID 115501554

IUPAC5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
SMILESCOCc1cccc(Oc2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C15H12N2O4/c1-20-10-11-3-2-4-13(7-11)21-14-5-6-15(17(18)19)12(8-14)9-16/h2-8H,10H2,1H3
InChIKeyZBVCCKMNFOUWIE-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.41
Rot. Bonds5

About 5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile

5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile (PubChem CID 115501554) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
PubChem CID115501554
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
SMILESCOCc1cccc(Oc2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C15H12N2O4/c1-20-10-11-3-2-4-13(7-11)21-14-5-6-15(17(18)19)12(8-14)9-16/h2-8H,10H2,1H3
InChIKeyZBVCCKMNFOUWIE-UHFFFAOYSA-N
XLogP3.41
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
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

5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol
CID 103942325
1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene
CID 80752391
5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500593
2-nitro-5-(3-phenylpropoxy)benzonitrile
CID 115501528
4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
CID 152645874
5-(2-iodophenoxy)-2-nitrobenzonitrile
CID 115500025
1-[3-(3-fluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63942917
2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
CID 115501499
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
5-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
CID 66996234

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile?
The IUPAC name of 5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile (CID 115501554) is 5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile?
The canonical SMILES for 5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile is COCc1cccc(Oc2ccc([N+](=O)[O-])c(C#N)c2)c1.
What is the InChIKey of 5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile?
The InChIKey is ZBVCCKMNFOUWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-20-10-11-3-2-4-13(7-11)21-14-5-6-15(17(18)19)12(8-14)9-16/h2-8H,10H2,1H3.
What are the key properties of 5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile?
5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile has a molecular weight of 284.27 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile is sourced from PubChem (CID 115501554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).