4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide

C15H10FN3O4 — CID 133376887

IUPAC4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(Oc2ccc(C#N)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10FN3O4/c1-18-15(20)10-3-5-14(12(7-10)19(21)22)23-13-4-2-9(8-17)6-11(13)16/h2-7H,1H3,(H,18,20)
InChIKeyMKBPFZFBMPKFQG-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.76
Rot. Bonds4

About 4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide

4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide (PubChem CID 133376887) has the molecular formula C15H10FN3O4 and a molecular weight of 315.26 g/mol. Its IUPAC name is 4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide
PubChem CID133376887
Molecular FormulaC15H10FN3O4
Molecular Weight315.26 g/mol
Exact Mass315.07
IUPAC Name4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(Oc2ccc(C#N)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10FN3O4/c1-18-15(20)10-3-5-14(12(7-10)19(21)22)23-13-4-2-9(8-17)6-11(13)16/h2-7H,1H3,(H,18,20)
InChIKeyMKBPFZFBMPKFQG-UHFFFAOYSA-N
XLogP2.76
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide
CID 51106331
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 107665695
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
CID 63180886
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
CID 51892162
4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
CID 107670147
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371
methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate
CID 139467133
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
CID 82999537

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide (CID 133376887) is 4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(Oc2ccc(C#N)cc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide?
The InChIKey is MKBPFZFBMPKFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O4/c1-18-15(20)10-3-5-14(12(7-10)19(21)22)23-13-4-2-9(8-17)6-11(13)16/h2-7H,1H3,(H,18,20).
What are the key properties of 4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide?
4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide has a molecular weight of 315.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133376887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).