1-bromo-5-fluoro-3-methoxy-2-nitrobenzene

C7H5BrFNO3 — CID 122237423

IUPAC1-bromo-5-fluoro-3-methoxy-2-nitrobenzene
SMILESCOc1cc(F)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C7H5BrFNO3/c1-13-6-3-4(9)2-5(8)7(6)10(11)12/h2-3H,1H3
InChIKeyRPVCARQWIGLGSL-UHFFFAOYSA-N
MW250.02 g/mol
LogP2.51
Rot. Bonds2

About 1-bromo-5-fluoro-3-methoxy-2-nitrobenzene

1-bromo-5-fluoro-3-methoxy-2-nitrobenzene (PubChem CID 122237423) has the molecular formula C7H5BrFNO3 and a molecular weight of 250.02 g/mol. Its IUPAC name is 1-bromo-5-fluoro-3-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-5-fluoro-3-methoxy-2-nitrobenzene
PubChem CID122237423
Molecular FormulaC7H5BrFNO3
Molecular Weight250.02 g/mol
Exact Mass248.94
IUPAC Name1-bromo-5-fluoro-3-methoxy-2-nitrobenzene
SMILESCOc1cc(F)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C7H5BrFNO3/c1-13-6-3-4(9)2-5(8)7(6)10(11)12/h2-3H,1H3
InChIKeyRPVCARQWIGLGSL-UHFFFAOYSA-N
XLogP2.51
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.02
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
ethane;1-(5-fluoro-3-methoxy-2-nitrophenyl)-2,4-dimethylimidazole
CID 143812513
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027
1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754
1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
CID 170434827
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene
CID 165349415
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
(3-fluoro-5-methoxy-4-nitrophenyl)methanol
CID 67256643

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-3-methoxy-2-nitrobenzene?
The IUPAC name of 1-bromo-5-fluoro-3-methoxy-2-nitrobenzene (CID 122237423) is 1-bromo-5-fluoro-3-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-bromo-5-fluoro-3-methoxy-2-nitrobenzene?
The canonical SMILES for 1-bromo-5-fluoro-3-methoxy-2-nitrobenzene is COc1cc(F)cc(Br)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-5-fluoro-3-methoxy-2-nitrobenzene?
The InChIKey is RPVCARQWIGLGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO3/c1-13-6-3-4(9)2-5(8)7(6)10(11)12/h2-3H,1H3.
What are the key properties of 1-bromo-5-fluoro-3-methoxy-2-nitrobenzene?
1-bromo-5-fluoro-3-methoxy-2-nitrobenzene has a molecular weight of 250.02 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-3-methoxy-2-nitrobenzene is sourced from PubChem (CID 122237423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).