4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile

C16H14N2O3 — CID 54524134

IUPAC4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile
SMILESCc1cccc(OCCc2ccc(C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O3/c1-12-3-2-4-15(16(12)18(19)20)21-10-9-13-5-7-14(11-17)8-6-13/h2-8H,9-10H2,1H3
InChIKeyYRXQRLCZMCGLGG-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.40
Rot. Bonds5

About 4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile

4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile (PubChem CID 54524134) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile
PubChem CID54524134
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile
SMILESCc1cccc(OCCc2ccc(C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O3/c1-12-3-2-4-15(16(12)18(19)20)21-10-9-13-5-7-14(11-17)8-6-13/h2-8H,9-10H2,1H3
InChIKeyYRXQRLCZMCGLGG-UHFFFAOYSA-N
XLogP3.40
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.40
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-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile
CID 107663140
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
CID 112828309
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
CID 61075343
2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 103912351
2-methyl-3-[2-(4-nitrophenyl)ethoxy]phenol
CID 43520078
1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 84590418
3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile
CID 107657758
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile?
The IUPAC name of 4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile (CID 54524134) is 4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile is Cc1cccc(OCCc2ccc(C#N)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile?
The InChIKey is YRXQRLCZMCGLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-12-3-2-4-15(16(12)18(19)20)21-10-9-13-5-7-14(11-17)8-6-13/h2-8H,9-10H2,1H3.
What are the key properties of 4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile?
4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile has a molecular weight of 282.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile is sourced from PubChem (CID 54524134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).