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

C15H11FN2O3 — CID 103912351

IUPAC2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile
SMILESCc1cccc(OCc2cccc(C#N)c2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H11FN2O3/c1-10-4-2-7-13(15(10)18(19)20)21-9-12-6-3-5-11(8-17)14(12)16/h2-7H,9H2,1H3
InChIKeyAZIMSSPFIGGCHE-UHFFFAOYSA-N
MW286.26 g/mol
LogP3.49
Rot. Bonds4

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

2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile (PubChem CID 103912351) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile
PubChem CID103912351
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile
SMILESCc1cccc(OCc2cccc(C#N)c2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H11FN2O3/c1-10-4-2-7-13(15(10)18(19)20)21-9-12-6-3-5-11(8-17)14(12)16/h2-7H,9H2,1H3
InChIKeyAZIMSSPFIGGCHE-UHFFFAOYSA-N
XLogP3.49
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 53.49
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

2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 103886701
1-[[2-(difluoromethoxy)phenyl]methoxy]-3-methyl-2-nitrobenzene
CID 112828246
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696
3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107114294
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
[2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid
CID 107118706
N-methyl-3-[(3-methyl-2-nitrophenoxy)methyl]pyridin-2-amine
CID 62466380

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile (CID 103912351) is 2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile is Cc1cccc(OCc2cccc(C#N)c2F)c1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile?
The InChIKey is AZIMSSPFIGGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-10-4-2-7-13(15(10)18(19)20)21-9-12-6-3-5-11(8-17)14(12)16/h2-7H,9H2,1H3.
What are the key properties of 2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile?
2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile has a molecular weight of 286.26 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile is sourced from PubChem (CID 103912351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).