3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline

C7H5BrFN3O2 — CID 171564931

IUPAC3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline
SMILES[H]/N=C/c1c(Br)cc(F)c([N+](=O)[O-])c1N
InChIInChI=1S/C7H5BrFN3O2/c8-4-1-5(9)7(12(13)14)6(11)3(4)2-10/h1-2,10H,11H2/b10-2+
InChIKeyYGOUPKKYFPKQJF-WTDSWWLTSA-N
MW262.04 g/mol
LogP2.08
Rot. Bonds2

About 3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline

3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline (PubChem CID 171564931) has the molecular formula C7H5BrFN3O2 and a molecular weight of 262.04 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline
PubChem CID171564931
Molecular FormulaC7H5BrFN3O2
Molecular Weight262.04 g/mol
Exact Mass260.95
IUPAC Name3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline
SMILES[H]/N=C/c1c(Br)cc(F)c([N+](=O)[O-])c1N
InChIInChI=1S/C7H5BrFN3O2/c8-4-1-5(9)7(12(13)14)6(11)3(4)2-10/h1-2,10H,11H2/b10-2+
InChIKeyYGOUPKKYFPKQJF-WTDSWWLTSA-N
XLogP2.08
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.04
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2,5-difluoro-6-nitroaniline
CID 142620682
2-amino-6-bromo-4-fluoro-3-nitrophenol
CID 90409818
3-bromo-2-methanimidoyl-5-nitroaniline
CID 142352146
3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline
CID 171564943
4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796
3-bromo-5-fluoro-2-nitro-6-(trifluoromethyl)aniline
CID 118338194
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
CID 170434827
3-bromo-4-fluoro-2-nitrobenzenesulfonamide
CID 131342277
4-bromo-2,6-difluoro-3-nitrobenzamide
CID 118338248
6-bromo-2-(difluoromethyl)-3-nitropyridin-4-amine
CID 118833688

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline?
The IUPAC name of 3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline (CID 171564931) is 3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline?
The canonical SMILES for 3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline is [H]/N=C/c1c(Br)cc(F)c([N+](=O)[O-])c1N.
What is the InChIKey of 3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline?
The InChIKey is YGOUPKKYFPKQJF-WTDSWWLTSA-N. The full InChI is InChI=1S/C7H5BrFN3O2/c8-4-1-5(9)7(12(13)14)6(11)3(4)2-10/h1-2,10H,11H2/b10-2+.
What are the key properties of 3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline?
3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline has a molecular weight of 262.04 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline is sourced from PubChem (CID 171564931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).