2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile

C15H12N2O4 — CID 59942419

IUPAC2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile
SMILESCOc1ccc(Oc2c(C)cc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C15H12N2O4/c1-10-7-12(17(18)19)8-11(9-16)15(10)21-14-5-3-13(20-2)4-6-14/h3-8H,1-2H3
InChIKeyVEPXVFFJRGNAHX-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.58
Rot. Bonds4

About 2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile

2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile (PubChem CID 59942419) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile
PubChem CID59942419
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile
SMILESCOc1ccc(Oc2c(C)cc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C15H12N2O4/c1-10-7-12(17(18)19)8-11(9-16)15(10)21-14-5-3-13(20-2)4-6-14/h3-8H,1-2H3
InChIKeyVEPXVFFJRGNAHX-UHFFFAOYSA-N
XLogP3.58
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.58
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

2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
3-methyl-5-nitro-2-prop-2-ynoxybenzonitrile
CID 100585113
2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
CID 143108304
4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
CID 81273441
2-hydroxy-3-methyl-5-nitrobenzonitrile
CID 21255657
2-methoxy-6-methyl-4-nitrobenzonitrile
CID 171031476
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene
CID 102006812
2,4-dimethoxy-6-(4-nitrophenoxy)benzene-1,3,5-triol
CID 166787691
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile?
The IUPAC name of 2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile (CID 59942419) is 2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile is COc1ccc(Oc2c(C)cc([N+](=O)[O-])cc2C#N)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile?
The InChIKey is VEPXVFFJRGNAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10-7-12(17(18)19)8-11(9-16)15(10)21-14-5-3-13(20-2)4-6-14/h3-8H,1-2H3.
What are the key properties of 2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile?
2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile has a molecular weight of 284.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile is sourced from PubChem (CID 59942419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).