methyl 4-fluoro-2-formyl-5-nitrobenzoate

C9H6FNO5 — CID 171010714

IUPACmethyl 4-fluoro-2-formyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(F)cc1C=O
InChIInChI=1S/C9H6FNO5/c1-16-9(13)6-3-8(11(14)15)7(10)2-5(6)4-12/h2-4H,1H3
InChIKeyRDPAGMWSCBMMHF-UHFFFAOYSA-N
MW227.15 g/mol
LogP1.33
Rot. Bonds3

About methyl 4-fluoro-2-formyl-5-nitrobenzoate

methyl 4-fluoro-2-formyl-5-nitrobenzoate (PubChem CID 171010714) has the molecular formula C9H6FNO5 and a molecular weight of 227.15 g/mol. Its IUPAC name is methyl 4-fluoro-2-formyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-formyl-5-nitrobenzoate
PubChem CID171010714
Molecular FormulaC9H6FNO5
Molecular Weight227.15 g/mol
Exact Mass227.02
IUPAC Namemethyl 4-fluoro-2-formyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(F)cc1C=O
InChIInChI=1S/C9H6FNO5/c1-16-9(13)6-3-8(11(14)15)7(10)2-5(6)4-12/h2-4H,1H3
InChIKeyRDPAGMWSCBMMHF-UHFFFAOYSA-N
XLogP1.33
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
CID 58575084
methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate
CID 89116106
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate
CID 171010654
methyl 4-fluoro-3-nitrobenzoate
CID 5219721

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-formyl-5-nitrobenzoate?
The IUPAC name of methyl 4-fluoro-2-formyl-5-nitrobenzoate (CID 171010714) is methyl 4-fluoro-2-formyl-5-nitrobenzoate.
What is the SMILES notation for methyl 4-fluoro-2-formyl-5-nitrobenzoate?
The canonical SMILES for methyl 4-fluoro-2-formyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(F)cc1C=O.
What is the InChIKey of methyl 4-fluoro-2-formyl-5-nitrobenzoate?
The InChIKey is RDPAGMWSCBMMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO5/c1-16-9(13)6-3-8(11(14)15)7(10)2-5(6)4-12/h2-4H,1H3.
What are the key properties of methyl 4-fluoro-2-formyl-5-nitrobenzoate?
methyl 4-fluoro-2-formyl-5-nitrobenzoate has a molecular weight of 227.15 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-formyl-5-nitrobenzoate is sourced from PubChem (CID 171010714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).