2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile

C15H9N3O3 — CID 107107540

IUPAC2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9N3O3/c1-10-3-2-4-12(9-17)15(10)21-14-6-5-11(8-16)7-13(14)18(19)20/h2-7H,1H3
InChIKeyKWEYFQSPUHGKHM-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.44
Rot. Bonds3

About 2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile

2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile (PubChem CID 107107540) has the molecular formula C15H9N3O3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
PubChem CID107107540
Molecular FormulaC15H9N3O3
Molecular Weight279.26 g/mol
Exact Mass279.06
IUPAC Name2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9N3O3/c1-10-3-2-4-12(9-17)15(10)21-14-6-5-11(8-16)7-13(14)18(19)20/h2-7H,1H3
InChIKeyKWEYFQSPUHGKHM-UHFFFAOYSA-N
XLogP3.44
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.44
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-(2-amino-4-cyanophenoxy)-3-methylbenzonitrile
CID 107111200
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
CID 28951798
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile
CID 60503392
4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide
CID 51106331
3-chloro-4-[(2-methyl-6-nitrophenoxy)methyl]benzonitrile
CID 102665964
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
CID 80631592
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
CID 104831691

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile?
The IUPAC name of 2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile (CID 107107540) is 2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile.
What is the SMILES notation for 2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile?
The canonical SMILES for 2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile is Cc1cccc(C#N)c1Oc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile?
The InChIKey is KWEYFQSPUHGKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3/c1-10-3-2-4-12(9-17)15(10)21-14-6-5-11(8-16)7-13(14)18(19)20/h2-7H,1H3.
What are the key properties of 2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile?
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile has a molecular weight of 279.26 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile is sourced from PubChem (CID 107107540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).