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

C15H11FN2O3 — CID 103886701

IUPAC2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
SMILESCc1c(OCc2cccc(C#N)c2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H11FN2O3/c1-10-13(18(19)20)6-3-7-14(10)21-9-12-5-2-4-11(8-17)15(12)16/h2-7H,9H2,1H3
InChIKeyQMZUJAMCCKOCFV-UHFFFAOYSA-N
MW286.26 g/mol
LogP3.49
Rot. Bonds4

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

2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile (PubChem CID 103886701) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
PubChem CID103886701
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
SMILESCc1c(OCc2cccc(C#N)c2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H11FN2O3/c1-10-13(18(19)20)6-3-7-14(10)21-9-12-5-2-4-11(8-17)15(12)16/h2-7H,9H2,1H3
InChIKeyQMZUJAMCCKOCFV-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-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 103912351
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
2-fluoro-6-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
CID 107348702
4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
CID 107349534
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 103886683
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696
2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene
CID 107348758
2-fluoro-3-nitrobenzonitrile
CID 23291017
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
2-[(2-fluoro-3-nitrophenyl)methoxy]phenol
CID 107349940
2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene
CID 107348729

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile (CID 103886701) is 2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile is Cc1c(OCc2cccc(C#N)c2F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile?
The InChIKey is QMZUJAMCCKOCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-10-13(18(19)20)6-3-7-14(10)21-9-12-5-2-4-11(8-17)15(12)16/h2-7H,9H2,1H3.
What are the key properties of 2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile?
2-fluoro-3-[(2-methyl-3-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-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile is sourced from PubChem (CID 103886701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).