2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile

C15H12N2O3 — CID 81282527

IUPAC2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
SMILESCc1cc(Oc2cc([N+](=O)[O-])ccc2C)ccc1C#N
InChIInChI=1S/C15H12N2O3/c1-10-3-5-13(17(18)19)8-15(10)20-14-6-4-12(9-16)11(2)7-14/h3-8H,1-2H3
InChIKeyBULBHFRHXCMWGH-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.88
Rot. Bonds3

About 2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile

2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile (PubChem CID 81282527) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
PubChem CID81282527
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
SMILESCc1cc(Oc2cc([N+](=O)[O-])ccc2C)ccc1C#N
InChIInChI=1S/C15H12N2O3/c1-10-3-5-13(17(18)19)8-15(10)20-14-6-4-12(9-16)11(2)7-14/h3-8H,1-2H3
InChIKeyBULBHFRHXCMWGH-UHFFFAOYSA-N
XLogP3.88
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile
CID 102981647
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
4-(2-methyl-5-nitrophenoxy)benzaldehyde
CID 54915397
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
(1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine
CID 63370156
2-(3,4-dimethylphenoxy)-5-nitroaniline
CID 62507482
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
CID 143108304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile?
The IUPAC name of 2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile (CID 81282527) is 2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile.
What is the SMILES notation for 2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile?
The canonical SMILES for 2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile is Cc1cc(Oc2cc([N+](=O)[O-])ccc2C)ccc1C#N.
What is the InChIKey of 2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile?
The InChIKey is BULBHFRHXCMWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-10-3-5-13(17(18)19)8-15(10)20-14-6-4-12(9-16)11(2)7-14/h3-8H,1-2H3.
What are the key properties of 2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile?
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile has a molecular weight of 268.27 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile is sourced from PubChem (CID 81282527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).