methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate

C11H9ClFNO4 — CID 169478246

IUPACmethyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(F)c(C=CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClFNO4/c1-18-11(15)8-6-9(13)7(3-2-4-12)5-10(8)14(16)17/h2-3,5-6H,4H2,1H3
InChIKeyBAGAQPFKXYQFOO-UHFFFAOYSA-N
MW273.65 g/mol
LogP2.77
Rot. Bonds4

About methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate

methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate (PubChem CID 169478246) has the molecular formula C11H9ClFNO4 and a molecular weight of 273.65 g/mol. Its IUPAC name is methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
PubChem CID169478246
Molecular FormulaC11H9ClFNO4
Molecular Weight273.65 g/mol
Exact Mass273.02
IUPAC Namemethyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(F)c(C=CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClFNO4/c1-18-11(15)8-6-9(13)7(3-2-4-12)5-10(8)14(16)17/h2-3,5-6H,4H2,1H3
InChIKeyBAGAQPFKXYQFOO-UHFFFAOYSA-N
XLogP2.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.65
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate
CID 170501855
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
CID 170496713
methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169482654
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
CID 67678167
4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
CID 169476351
methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate
CID 156640196
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate?
The IUPAC name of methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate (CID 169478246) is methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate.
What is the SMILES notation for methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate?
The canonical SMILES for methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate is COC(=O)c1cc(F)c(C=CCCl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate?
The InChIKey is BAGAQPFKXYQFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO4/c1-18-11(15)8-6-9(13)7(3-2-4-12)5-10(8)14(16)17/h2-3,5-6H,4H2,1H3.
What are the key properties of methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate?
methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate has a molecular weight of 273.65 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate is sourced from PubChem (CID 169478246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).