sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate

C7H5BrClFNNaO3 — CID 67469276

IUPACsodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
SMILESC[O-].O=[N+]([O-])c1cc(Cl)c(Br)cc1F.[Na+]
InChIInChI=1S/C6H2BrClFNO2.CH3O.Na/c7-3-1-5(9)6(10(11)12)2-4(3)8;1-2;/h1-2H;1H3;/q;-1;+1
InChIKeyHLBFVEALEFCVMB-UHFFFAOYSA-N
MW308.47 g/mol
LogP-0.87
Rot. Bonds1

About sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate

sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate (PubChem CID 67469276) has the molecular formula C7H5BrClFNNaO3 and a molecular weight of 308.47 g/mol. Its IUPAC name is sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate.

Molecular Properties

Compound Namesodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
PubChem CID67469276
Molecular FormulaC7H5BrClFNNaO3
Molecular Weight308.47 g/mol
Exact Mass306.90
IUPAC Namesodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
SMILESC[O-].O=[N+]([O-])c1cc(Cl)c(Br)cc1F.[Na+]
InChIInChI=1S/C6H2BrClFNO2.CH3O.Na/c7-3-1-5(9)6(10(11)12)2-4(3)8;1-2;/h1-2H;1H3;/q;-1;+1
InChIKeyHLBFVEALEFCVMB-UHFFFAOYSA-N
XLogP-0.87
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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

1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene
CID 169353314
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
2-bromo-5-fluoro-4-nitrophenol
CID 66598465
1-bromo-2-chloro-4-iodo-5-nitrobenzene
CID 50999507
1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
CID 117062601
1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene
CID 140989597
1-bromo-2-ethoxy-5-fluoro-4-nitrobenzene
CID 13281435
sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate
CID 167640120
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484

Frequently Asked Questions

What is the IUPAC name of sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate?
The IUPAC name of sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate (CID 67469276) is sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate.
What is the SMILES notation for sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate?
The canonical SMILES for sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate is C[O-].O=[N+]([O-])c1cc(Cl)c(Br)cc1F.[Na+].
What is the InChIKey of sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate?
The InChIKey is HLBFVEALEFCVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrClFNO2.CH3O.Na/c7-3-1-5(9)6(10(11)12)2-4(3)8;1-2;/h1-2H;1H3;/q;-1;+1.
What are the key properties of sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate?
sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate has a molecular weight of 308.47 g/mol, XLogP of -0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate is sourced from PubChem (CID 67469276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).