methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate

C13H12FNO6 — CID 170501855

IUPACmethyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate
SMILESCOC(=O)CC=Cc1cc([N+](=O)[O-])c(C(=O)OC)cc1F
InChIInChI=1S/C13H12FNO6/c1-20-12(16)5-3-4-8-6-11(15(18)19)9(7-10(8)14)13(17)21-2/h3-4,6-7H,5H2,1-2H3
InChIKeyCESGQJAGFMJDKD-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.10
Rot. Bonds5

About methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate

methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate (PubChem CID 170501855) has the molecular formula C13H12FNO6 and a molecular weight of 297.24 g/mol. Its IUPAC name is methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate
PubChem CID170501855
Molecular FormulaC13H12FNO6
Molecular Weight297.24 g/mol
Exact Mass297.06
IUPAC Namemethyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate
SMILESCOC(=O)CC=Cc1cc([N+](=O)[O-])c(C(=O)OC)cc1F
InChIInChI=1S/C13H12FNO6/c1-20-12(16)5-3-4-8-6-11(15(18)19)9(7-10(8)14)13(17)21-2/h3-4,6-7H,5H2,1-2H3
InChIKeyCESGQJAGFMJDKD-UHFFFAOYSA-N
XLogP2.10
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169478246
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-(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
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
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 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate
CID 170501540

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate?
The IUPAC name of methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate (CID 170501855) is methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate?
The canonical SMILES for methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate is COC(=O)CC=Cc1cc([N+](=O)[O-])c(C(=O)OC)cc1F.
What is the InChIKey of methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate?
The InChIKey is CESGQJAGFMJDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO6/c1-20-12(16)5-3-4-8-6-11(15(18)19)9(7-10(8)14)13(17)21-2/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate?
methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate has a molecular weight of 297.24 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate is sourced from PubChem (CID 170501855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).