3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile

C15H12N2O3 — CID 133477922

IUPAC3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
SMILESCc1ccc(Oc2cc(C#N)ccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H12N2O3/c1-10-3-5-13(7-11(10)2)20-15-8-12(9-16)4-6-14(15)17(18)19/h3-8H,1-2H3
InChIKeyKMJVCQIAHKUTNR-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.88
Rot. Bonds3

About 3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile

3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile (PubChem CID 133477922) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
PubChem CID133477922
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
SMILESCc1ccc(Oc2cc(C#N)ccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H12N2O3/c1-10-3-5-13(7-11(10)2)20-15-8-12(9-16)4-6-14(15)17(18)19/h3-8H,1-2H3
InChIKeyKMJVCQIAHKUTNR-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-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile
CID 133478052
3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile
CID 104713265
3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide
CID 27816378
4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile
CID 133478061
3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
CID 133477959
3-(2-nitrophenoxy)benzonitrile
CID 9194888
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile?
The IUPAC name of 3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile (CID 133477922) is 3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile?
The canonical SMILES for 3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile is Cc1ccc(Oc2cc(C#N)ccc2[N+](=O)[O-])cc1C.
What is the InChIKey of 3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile?
The InChIKey is KMJVCQIAHKUTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-10-3-5-13(7-11(10)2)20-15-8-12(9-16)4-6-14(15)17(18)19/h3-8H,1-2H3.
What are the key properties of 3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile?
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile 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 3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile is sourced from PubChem (CID 133477922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).