2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile

C15H12N2O3 — CID 47214179

IUPAC2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
SMILESCc1c(OCc2ccccc2C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O3/c1-11-14(17(18)19)7-4-8-15(11)20-10-13-6-3-2-5-12(13)9-16/h2-8H,10H2,1H3
InChIKeyZWARYWPINUAVMO-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.35
Rot. Bonds4

About 2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile

2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile (PubChem CID 47214179) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
PubChem CID47214179
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
SMILESCc1c(OCc2ccccc2C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O3/c1-11-14(17(18)19)7-4-8-15(11)20-10-13-6-3-2-5-12(13)9-16/h2-8H,10H2,1H3
InChIKeyZWARYWPINUAVMO-UHFFFAOYSA-N
XLogP3.35
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.35
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'}

Analyze 2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 103886701
2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
CID 122143691
2-[2-[(2-methyl-3-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891830
2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319804
2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319843
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile
CID 103760077
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 103912351
1-but-3-ynoxy-2-methyl-3-nitrobenzene
CID 63655623
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile (CID 47214179) is 2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile is Cc1c(OCc2ccccc2C#N)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile?
The InChIKey is ZWARYWPINUAVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-11-14(17(18)19)7-4-8-15(11)20-10-13-6-3-2-5-12(13)9-16/h2-8H,10H2,1H3.
What are the key properties of 2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile?
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile has a molecular weight of 268.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile is sourced from PubChem (CID 47214179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).