2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile

C13H5BrClFN6 — CID 123408491

IUPAC2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile
SMILESN#Cc1cc(Br)cc(Cl)c1/N=C/c1cncc(F)c1N=[N+]=[N-]
InChIInChI=1S/C13H5BrClFN6/c14-9-1-7(3-17)12(10(15)2-9)20-5-8-4-19-6-11(16)13(8)21-22-18/h1-2,4-6H/b20-5+
InChIKeySDAKAJRVDLYSBG-DENHBWNVSA-N
MW379.58 g/mol
LogP5.20
Rot. Bonds3

About 2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile

2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile (PubChem CID 123408491) has the molecular formula C13H5BrClFN6 and a molecular weight of 379.58 g/mol. Its IUPAC name is 2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile
PubChem CID123408491
Molecular FormulaC13H5BrClFN6
Molecular Weight379.58 g/mol
Exact Mass377.94
IUPAC Name2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile
SMILESN#Cc1cc(Br)cc(Cl)c1/N=C/c1cncc(F)c1N=[N+]=[N-]
InChIInChI=1S/C13H5BrClFN6/c14-9-1-7(3-17)12(10(15)2-9)20-5-8-4-19-6-11(16)13(8)21-22-18/h1-2,4-6H/b20-5+
InChIKeySDAKAJRVDLYSBG-DENHBWNVSA-N
XLogP5.20
TPSA97.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-5-bromo-1,3-dichlorobenzene
CID 43154615
2-azido-5-bromo-3-iodobenzonitrile
CID 169324873
4-bromo-2-chloro-6-[(3-chloro-4-fluorophenyl)iminomethyl]phenol
CID 171980806
[3-[(2-chloro-6-fluorophenyl)iminomethyl]-5-fluoro-4-pyridinyl]azanide
CID 163952738
5-amino-1-(4-bromo-2,6-dichlorophenyl)pyrazole-4-carbonitrile
CID 70550152
6-bromo-4-chloro-8-fluoroquinoline-3-carbonitrile
CID 24689998
2-(aminomethyl)-5-bromo-3-chlorobenzonitrile
CID 171013590
2-azido-4-fluorobenzonitrile
CID 151067663
4-bromo-2-[(5-chloro-3-pyridinyl)oxy]benzonitrile
CID 114902499
3-amino-5-bromo-2-hydroxybenzonitrile
CID 58597163
1-(4-azido-3,5-dichlorophenyl)ethanone
CID 54201819
4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile
CID 113295531

Frequently Asked Questions

What is the IUPAC name of 2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile?
The IUPAC name of 2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile (CID 123408491) is 2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile.
What is the SMILES notation for 2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile?
The canonical SMILES for 2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile is N#Cc1cc(Br)cc(Cl)c1/N=C/c1cncc(F)c1N=[N+]=[N-].
What is the InChIKey of 2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile?
The InChIKey is SDAKAJRVDLYSBG-DENHBWNVSA-N. The full InChI is InChI=1S/C13H5BrClFN6/c14-9-1-7(3-17)12(10(15)2-9)20-5-8-4-19-6-11(16)13(8)21-22-18/h1-2,4-6H/b20-5+.
What are the key properties of 2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile?
2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile has a molecular weight of 379.58 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile is sourced from PubChem (CID 123408491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).