2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile

C12H7FN4O3 — CID 107545863

IUPAC2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(Oc2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C12H7FN4O3/c1-7-4-8(6-14)16-12(15-7)20-11-3-2-9(17(18)19)5-10(11)13/h2-5H,1H3
InChIKeyFSVZRTDFILJPDM-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.50
Rot. Bonds3

About 2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile

2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile (PubChem CID 107545863) has the molecular formula C12H7FN4O3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
PubChem CID107545863
Molecular FormulaC12H7FN4O3
Molecular Weight274.21 g/mol
Exact Mass274.05
IUPAC Name2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(Oc2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C12H7FN4O3/c1-7-4-8(6-14)16-12(15-7)20-11-3-2-9(17(18)19)5-10(11)13/h2-5H,1H3
InChIKeyFSVZRTDFILJPDM-UHFFFAOYSA-N
XLogP2.50
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluoro-6-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107546052
2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107546076
4-(2-fluoro-4-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine
CID 80870869
4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
CID 51892162
4-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine
CID 143321178
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
4-chloro-6-(2-fluoro-4-nitrophenoxy)-2,5-dimethylpyrimidine
CID 63734189
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680
4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile
CID 69294993
2-(2-chloro-4-nitrophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 60677946
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile (CID 107545863) is 2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(Oc2ccc([N+](=O)[O-])cc2F)n1.
What is the InChIKey of 2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is FSVZRTDFILJPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4O3/c1-7-4-8(6-14)16-12(15-7)20-11-3-2-9(17(18)19)5-10(11)13/h2-5H,1H3.
What are the key properties of 2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile?
2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 274.21 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107545863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).