1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate

C20H17BrF2N2O8 — CID 159284489

IUPAC1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.COC(=O)/C=C/c1cc(F)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(F)cc(Br)c1
InChIInChI=1S/C10H8FNO4.C6H3BrFNO2.C4H6O2/c1-16-10(13)3-2-7-4-8(11)6-9(5-7)12(14)15;7-4-1-5(8)3-6(2-4)9(10)11;1-3-4(5)6-2/h2-6H,1H3;1-3H;3H,1H2,2H3/b3-2+;;
InChIKeyKZIJUDJDUQKRTJ-WTVBWJGASA-N
MW531.26 g/mol
LogP4.76
Rot. Bonds5

About 1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate

1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate (PubChem CID 159284489) has the molecular formula C20H17BrF2N2O8 and a molecular weight of 531.26 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate
PubChem CID159284489
Molecular FormulaC20H17BrF2N2O8
Molecular Weight531.26 g/mol
Exact Mass530.01
IUPAC Name1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.COC(=O)/C=C/c1cc(F)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(F)cc(Br)c1
InChIInChI=1S/C10H8FNO4.C6H3BrFNO2.C4H6O2/c1-16-10(13)3-2-7-4-8(11)6-9(5-7)12(14)15;7-4-1-5(8)3-6(2-4)9(10)11;1-3-4(5)6-2/h2-6H,1H3;1-3H;3H,1H2,2H3/b3-2+;;
InChIKeyKZIJUDJDUQKRTJ-WTVBWJGASA-N
XLogP4.76
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.26
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 158619347
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658
(Z)-3-(3-bromo-5-nitrophenyl)prop-2-enamide
CID 91679777
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate
CID 157069894
3-bromo-5-nitrobenzaldehyde;methoxymethane
CID 176928747
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl prop-2-enoate;2,4,6-tribromophenol
CID 67859466
1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene
CID 131234600

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate?
The IUPAC name of 1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate (CID 159284489) is 1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate.
What is the SMILES notation for 1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate?
The canonical SMILES for 1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate is C=CC(=O)OC.COC(=O)/C=C/c1cc(F)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(F)cc(Br)c1.
What is the InChIKey of 1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate?
The InChIKey is KZIJUDJDUQKRTJ-WTVBWJGASA-N. The full InChI is InChI=1S/C10H8FNO4.C6H3BrFNO2.C4H6O2/c1-16-10(13)3-2-7-4-8(11)6-9(5-7)12(14)15;7-4-1-5(8)3-6(2-4)9(10)11;1-3-4(5)6-2/h2-6H,1H3;1-3H;3H,1H2,2H3/b3-2+;;.
What are the key properties of 1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate?
1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate has a molecular weight of 531.26 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 159284489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).