methyl 2-fluoro-6-formamido-3-nitrobenzoate

C9H7FN2O5 — CID 168653336

IUPACmethyl 2-fluoro-6-formamido-3-nitrobenzoate
SMILESCOC(=O)c1c(NC=O)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H7FN2O5/c1-17-9(14)7-5(11-4-13)2-3-6(8(7)10)12(15)16/h2-4H,1H3,(H,11,13)
InChIKeyFEDGQMGMOFEWOY-UHFFFAOYSA-N
MW242.16 g/mol
LogP1.09
Rot. Bonds4

About methyl 2-fluoro-6-formamido-3-nitrobenzoate

methyl 2-fluoro-6-formamido-3-nitrobenzoate (PubChem CID 168653336) has the molecular formula C9H7FN2O5 and a molecular weight of 242.16 g/mol. Its IUPAC name is methyl 2-fluoro-6-formamido-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-formamido-3-nitrobenzoate
PubChem CID168653336
Molecular FormulaC9H7FN2O5
Molecular Weight242.16 g/mol
Exact Mass242.03
IUPAC Namemethyl 2-fluoro-6-formamido-3-nitrobenzoate
SMILESCOC(=O)c1c(NC=O)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H7FN2O5/c1-17-9(14)7-5(11-4-13)2-3-6(8(7)10)12(15)16/h2-4H,1H3,(H,11,13)
InChIKeyFEDGQMGMOFEWOY-UHFFFAOYSA-N
XLogP1.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 51.09
H-Bond Donors ≤ 51
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-fluoro-6-(furan-2-yl)-3-nitrobenzoate
CID 168526633
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate
CID 162127312
methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
methyl 2-cyano-6-formyl-3-nitrobenzoate
CID 134647429
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate
CID 134104150
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
N-(3-chloro-2-methyl-4-nitrophenyl)formamide
CID 168654498
methyl 2-bromo-6-formamidobenzoate
CID 177168055
methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate
CID 79773539

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-formamido-3-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-6-formamido-3-nitrobenzoate (CID 168653336) is methyl 2-fluoro-6-formamido-3-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-6-formamido-3-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-6-formamido-3-nitrobenzoate is COC(=O)c1c(NC=O)ccc([N+](=O)[O-])c1F.
What is the InChIKey of methyl 2-fluoro-6-formamido-3-nitrobenzoate?
The InChIKey is FEDGQMGMOFEWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O5/c1-17-9(14)7-5(11-4-13)2-3-6(8(7)10)12(15)16/h2-4H,1H3,(H,11,13).
What are the key properties of methyl 2-fluoro-6-formamido-3-nitrobenzoate?
methyl 2-fluoro-6-formamido-3-nitrobenzoate has a molecular weight of 242.16 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-formamido-3-nitrobenzoate is sourced from PubChem (CID 168653336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).