[3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite

C14H11BrFN3O2S — CID 166654638

IUPAC[3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite
SMILESC=Cc1c(-c2ncc(Br)cc2[N+](=O)[O-])cccc1N(C)SF
InChIInChI=1S/C14H11BrFN3O2S/c1-3-10-11(5-4-6-12(10)18(2)22-16)14-13(19(20)21)7-9(15)8-17-14/h3-8H,1H2,2H3
InChIKeyBXVINMFQFDXLPX-UHFFFAOYSA-N
MW384.23 g/mol
LogP5.03
Rot. Bonds5

About [3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite

[3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite (PubChem CID 166654638) has the molecular formula C14H11BrFN3O2S and a molecular weight of 384.23 g/mol. Its IUPAC name is [3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite.

Molecular Properties

Compound Name[3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite
PubChem CID166654638
Molecular FormulaC14H11BrFN3O2S
Molecular Weight384.23 g/mol
Exact Mass382.97
IUPAC Name[3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite
SMILESC=Cc1c(-c2ncc(Br)cc2[N+](=O)[O-])cccc1N(C)SF
InChIInChI=1S/C14H11BrFN3O2S/c1-3-10-11(5-4-6-12(10)18(2)22-16)14-13(19(20)21)7-9(15)8-17-14/h3-8H,1H2,2H3
InChIKeyBXVINMFQFDXLPX-UHFFFAOYSA-N
XLogP5.03
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.23
LogP ≤ 55.03
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(4-chloro-3,5-difluorophenyl)-3-nitropyridine
CID 118196265
1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine
CID 166654613
2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate
CID 161294381
13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole
CID 158755344
5-bromo-N-(2-ethylphenyl)-3-nitropyridin-2-amine
CID 63463330
3-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
CID 62970746
5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
CID 63008221
5-bromo-3-nitro-2-(2-propoxyphenoxy)pyridine
CID 61374167
5-bromo-N-(2-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375655
5-bromo-2-(2-bromo-3-nitrophenoxy)-3-chloropyridine
CID 103583764
5-bromo-N-(2,4-difluorophenyl)-3-nitropyridin-2-amine
CID 61375850
4-bromo-N-(4-bromo-2-nitrophenyl)-N-ethenyl-2-nitroaniline
CID 175624339

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite?
The IUPAC name of [3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite (CID 166654638) is [3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite.
What is the SMILES notation for [3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite?
The canonical SMILES for [3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite is C=Cc1c(-c2ncc(Br)cc2[N+](=O)[O-])cccc1N(C)SF.
What is the InChIKey of [3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite?
The InChIKey is BXVINMFQFDXLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O2S/c1-3-10-11(5-4-6-12(10)18(2)22-16)14-13(19(20)21)7-9(15)8-17-14/h3-8H,1H2,2H3.
What are the key properties of [3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite?
[3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite has a molecular weight of 384.23 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite is sourced from PubChem (CID 166654638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).