methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate

C12H8FNO5 — CID 168526633

IUPACmethyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate
SMILESCOC(=O)c1c(-c2ccco2)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H8FNO5/c1-18-12(15)10-7(9-3-2-6-19-9)4-5-8(11(10)13)14(16)17/h2-6H,1H3
InChIKeyWVKACENFQMUZCB-UHFFFAOYSA-N
MW265.20 g/mol
LogP2.78
Rot. Bonds3

About methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate

methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate (PubChem CID 168526633) has the molecular formula C12H8FNO5 and a molecular weight of 265.20 g/mol. Its IUPAC name is methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate
PubChem CID168526633
Molecular FormulaC12H8FNO5
Molecular Weight265.20 g/mol
Exact Mass265.04
IUPAC Namemethyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate
SMILESCOC(=O)c1c(-c2ccco2)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H8FNO5/c1-18-12(15)10-7(9-3-2-6-19-9)4-5-8(11(10)13)14(16)17/h2-6H,1H3
InChIKeyWVKACENFQMUZCB-UHFFFAOYSA-N
XLogP2.78
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-fluoro-3-(furan-2-yl)-2-methylbenzoate
CID 168528080
methyl 2-fluoro-6-formamido-3-nitrobenzoate
CID 168653336
2-[3-fluoro-4-nitro-2-(trifluoromethoxy)phenyl]furan
CID 168528621
methyl 4-(furan-2-yl)-3,5-dinitrobenzoate
CID 168528509
methyl 2-chloro-6-(furan-2-yl)benzoate
CID 168524975
ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate
CID 162127312
methyl 2-(furan-2-yl)-5-methylbenzoate
CID 168524395
4-(furan-2-yl)-3-nitrophenol
CID 168528827
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
dimethyl 3-[8-(furan-2-yl)naphthalen-1-yl]-6-hydroxybenzene-1,2-dicarboxylate
CID 73293692
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate (CID 168526633) is methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate is COC(=O)c1c(-c2ccco2)ccc([N+](=O)[O-])c1F.
What is the InChIKey of methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate?
The InChIKey is WVKACENFQMUZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO5/c1-18-12(15)10-7(9-3-2-6-19-9)4-5-8(11(10)13)14(16)17/h2-6H,1H3.
What are the key properties of methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate?
methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate has a molecular weight of 265.20 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate is sourced from PubChem (CID 168526633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).