1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene

C10H8BrClFNO3 — CID 103066054

IUPAC1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene
SMILESC=C(CCl)COc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrClFNO3/c1-6(4-12)5-17-10-8(11)2-7(13)3-9(10)14(15)16/h2-3H,1,4-5H2
InChIKeyOZZPNTDGCYFUOP-UHFFFAOYSA-N
MW324.53 g/mol
LogP3.67
Rot. Bonds5

About 1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene

1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene (PubChem CID 103066054) has the molecular formula C10H8BrClFNO3 and a molecular weight of 324.53 g/mol. Its IUPAC name is 1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene
PubChem CID103066054
Molecular FormulaC10H8BrClFNO3
Molecular Weight324.53 g/mol
Exact Mass322.94
IUPAC Name1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene
SMILESC=C(CCl)COc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrClFNO3/c1-6(4-12)5-17-10-8(11)2-7(13)3-9(10)14(15)16/h2-3H,1,4-5H2
InChIKeyOZZPNTDGCYFUOP-UHFFFAOYSA-N
XLogP3.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622272
N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine
CID 43379417
3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine
CID 104514187
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-cyclopentylpropan-2-ol
CID 103160498
1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene
CID 103066166
[4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-2-pyridinyl]hydrazine
CID 62466110
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
CID 146035506

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene?
The IUPAC name of 1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene (CID 103066054) is 1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene is C=C(CCl)COc1c(Br)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene?
The InChIKey is OZZPNTDGCYFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClFNO3/c1-6(4-12)5-17-10-8(11)2-7(13)3-9(10)14(15)16/h2-3H,1,4-5H2.
What are the key properties of 1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene?
1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene has a molecular weight of 324.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene is sourced from PubChem (CID 103066054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).