2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile

C15H12N2O4 — CID 143108304

IUPAC2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
SMILESCOc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2C#N)c1
InChIInChI=1S/C15H12N2O4/c1-10-5-13(20-2)8-14(6-10)21-15-4-3-12(17(18)19)7-11(15)9-16/h3-8H,1-2H3
InChIKeyRTUVJLNAAMRLHC-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.58
Rot. Bonds4

About 2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile

2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile (PubChem CID 143108304) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
PubChem CID143108304
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
SMILESCOc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2C#N)c1
InChIInChI=1S/C15H12N2O4/c1-10-5-13(20-2)8-14(6-10)21-15-4-3-12(17(18)19)7-11(15)9-16/h3-8H,1-2H3
InChIKeyRTUVJLNAAMRLHC-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

4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
CID 81273441
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 9107537
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
CID 107680644
2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
2-[(5-chloro-3-pyridinyl)oxy]-5-nitrobenzonitrile
CID 22148825
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
3,5-bis(2-methoxy-4-nitrophenoxy)aniline
CID 87090189
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile (CID 143108304) is 2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile is COc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2C#N)c1.
What is the InChIKey of 2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile?
The InChIKey is RTUVJLNAAMRLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10-5-13(20-2)8-14(6-10)21-15-4-3-12(17(18)19)7-11(15)9-16/h3-8H,1-2H3.
What are the key properties of 2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile?
2-(3-methoxy-5-methylphenoxy)-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-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 143108304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).