3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile

C15H12N2O3 — CID 114481581

IUPAC3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O3/c1-11-7-12(9-16)5-6-13(11)10-20-15-4-2-3-14(8-15)17(18)19/h2-8H,10H2,1H3
InChIKeyAYVKCHOLEJDJNM-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.35
Rot. Bonds4

About 3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile

3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile (PubChem CID 114481581) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
PubChem CID114481581
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O3/c1-11-7-12(9-16)5-6-13(11)10-20-15-4-2-3-14(8-15)17(18)19/h2-8H,10H2,1H3
InChIKeyAYVKCHOLEJDJNM-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'}

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Related Compounds

4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930193
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114485078
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
2-methyl-3-(3-nitrophenoxy)propanenitrile
CID 66524974
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile (CID 114481581) is 3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile is Cc1cc(C#N)ccc1COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile?
The InChIKey is AYVKCHOLEJDJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-11-7-12(9-16)5-6-13(11)10-20-15-4-2-3-14(8-15)17(18)19/h2-8H,10H2,1H3.
What are the key properties of 3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile?
3-methyl-4-[(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 3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile is sourced from PubChem (CID 114481581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).