5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile

C17H12BrF2N3O2S — CID 177318776

IUPAC5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile
SMILESCN(C)/C=C/c1c([N+](=O)[O-])cc(F)c(Sc2ccc(F)c(C#N)c2)c1Br
InChIInChI=1S/C17H12BrF2N3O2S/c1-22(2)6-5-12-15(23(24)25)8-14(20)17(16(12)18)26-11-3-4-13(19)10(7-11)9-21/h3-8H,1-2H3/b6-5+
InChIKeyKAVAEELUEWYYBT-AATRIKPKSA-N
MW440.27 g/mol
LogP5.19
Rot. Bonds5

About 5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile

5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile (PubChem CID 177318776) has the molecular formula C17H12BrF2N3O2S and a molecular weight of 440.27 g/mol. Its IUPAC name is 5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile
PubChem CID177318776
Molecular FormulaC17H12BrF2N3O2S
Molecular Weight440.27 g/mol
Exact Mass438.98
IUPAC Name5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile
SMILESCN(C)/C=C/c1c([N+](=O)[O-])cc(F)c(Sc2ccc(F)c(C#N)c2)c1Br
InChIInChI=1S/C17H12BrF2N3O2S/c1-22(2)6-5-12-15(23(24)25)8-14(20)17(16(12)18)26-11-3-4-13(19)10(7-11)9-21/h3-8H,1-2H3/b6-5+
InChIKeyKAVAEELUEWYYBT-AATRIKPKSA-N
XLogP5.19
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.27
LogP ≤ 55.19
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile?
The IUPAC name of 5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile (CID 177318776) is 5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile?
The canonical SMILES for 5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile is CN(C)/C=C/c1c([N+](=O)[O-])cc(F)c(Sc2ccc(F)c(C#N)c2)c1Br.
What is the InChIKey of 5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile?
The InChIKey is KAVAEELUEWYYBT-AATRIKPKSA-N. The full InChI is InChI=1S/C17H12BrF2N3O2S/c1-22(2)6-5-12-15(23(24)25)8-14(20)17(16(12)18)26-11-3-4-13(19)10(7-11)9-21/h3-8H,1-2H3/b6-5+.
What are the key properties of 5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile?
5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile has a molecular weight of 440.27 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile is sourced from PubChem (CID 177318776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).