methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate

C10H7FN2O5 — CID 89116106

IUPACmethyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate
SMILESCOC(=O)c1cc(F)c([N+](=O)[O-])cc1/N=C/C=O
InChIInChI=1S/C10H7FN2O5/c1-18-10(15)6-4-7(11)9(13(16)17)5-8(6)12-2-3-14/h2-5H,1H3/b12-2+
InChIKeyYTODJBWVDVTGKE-SWGQDTFXSA-N
MW254.17 g/mol
LogP1.42
Rot. Bonds4

About methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate

methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate (PubChem CID 89116106) has the molecular formula C10H7FN2O5 and a molecular weight of 254.17 g/mol. Its IUPAC name is methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate
PubChem CID89116106
Molecular FormulaC10H7FN2O5
Molecular Weight254.17 g/mol
Exact Mass254.03
IUPAC Namemethyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate
SMILESCOC(=O)c1cc(F)c([N+](=O)[O-])cc1/N=C/C=O
InChIInChI=1S/C10H7FN2O5/c1-18-10(15)6-4-7(11)9(13(16)17)5-8(6)12-2-3-14/h2-5H,1H3/b12-2+
InChIKeyYTODJBWVDVTGKE-SWGQDTFXSA-N
XLogP1.42
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_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

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methyl 2-fluoro-5-methyl-4-nitrobenzoate
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methyl 4-fluoro-3-nitrobenzoate
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methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate?
The IUPAC name of methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate (CID 89116106) is methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate.
What is the SMILES notation for methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate?
The canonical SMILES for methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate is COC(=O)c1cc(F)c([N+](=O)[O-])cc1/N=C/C=O.
What is the InChIKey of methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate?
The InChIKey is YTODJBWVDVTGKE-SWGQDTFXSA-N. The full InChI is InChI=1S/C10H7FN2O5/c1-18-10(15)6-4-7(11)9(13(16)17)5-8(6)12-2-3-14/h2-5H,1H3/b12-2+.
What are the key properties of methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate?
methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate has a molecular weight of 254.17 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-4-nitro-2-(2-oxoethylideneamino)benzoate is sourced from PubChem (CID 89116106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).