4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide

C15H10FN3O3 — CID 2989901

IUPAC4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O3/c1-9-6-11(3-5-14(9)19(21)22)18-15(20)12-4-2-10(8-17)7-13(12)16/h2-7H,1H3,(H,18,20)
InChIKeyYUQGYAXRSMRPSD-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.17
Rot. Bonds3

About 4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide

4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide (PubChem CID 2989901) has the molecular formula C15H10FN3O3 and a molecular weight of 299.26 g/mol. Its IUPAC name is 4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
PubChem CID2989901
Molecular FormulaC15H10FN3O3
Molecular Weight299.26 g/mol
Exact Mass299.07
IUPAC Name4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O3/c1-9-6-11(3-5-14(9)19(21)22)18-15(20)12-4-2-10(8-17)7-13(12)16/h2-7H,1H3,(H,18,20)
InChIKeyYUQGYAXRSMRPSD-UHFFFAOYSA-N
XLogP3.17
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
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-amino-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 107794431
4-cyano-2-fluoro-N-(4-methyl-2-nitrophenyl)benzamide
CID 17102128
2-fluoro-5-methyl-N-(3-methyl-4-nitrophenyl)benzamide
CID 62512688
2,3-difluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 62660947
N-(3-cyanophenyl)-5-methyl-2-nitrobenzamide
CID 65461418
N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
CID 61038158
4-amino-2-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 107793705
N-(4-cyano-2-nitrophenyl)-2-fluorobenzamide
CID 78965091
2,4-dibromo-N-(3-methyl-4-nitrophenyl)benzamide
CID 103932023
4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 2995098
[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate
CID 23881794
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide?
The IUPAC name of 4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide (CID 2989901) is 4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide.
What is the SMILES notation for 4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide?
The canonical SMILES for 4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide is Cc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide?
The InChIKey is YUQGYAXRSMRPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O3/c1-9-6-11(3-5-14(9)19(21)22)18-15(20)12-4-2-10(8-17)7-13(12)16/h2-7H,1H3,(H,18,20).
What are the key properties of 4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide?
4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide has a molecular weight of 299.26 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide is sourced from PubChem (CID 2989901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).