methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate

C13H11FN2O5 — CID 43781200

IUPACmethyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C13H11FN2O5/c1-20-13(17)8-2-4-10(14)11(6-8)15-7-9-3-5-12(21-9)16(18)19/h2-6,15H,7H2,1H3
InChIKeyGSOCLCQHMQJRIO-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.73
Rot. Bonds5

About methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate

methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate (PubChem CID 43781200) has the molecular formula C13H11FN2O5 and a molecular weight of 294.24 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
PubChem CID43781200
Molecular FormulaC13H11FN2O5
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Namemethyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C13H11FN2O5/c1-20-13(17)8-2-4-10(14)11(6-8)15-7-9-3-5-12(21-9)16(18)19/h2-6,15H,7H2,1H3
InChIKeyGSOCLCQHMQJRIO-UHFFFAOYSA-N
XLogP2.73
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
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 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43788035
N-[4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]phenyl]acetamide
CID 43778935
methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43779971
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
CID 63744142
2,4-difluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43763852
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 12957246
2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 62811041
methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
CID 43684495
methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
CID 133449540
methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
CID 43684393
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate (CID 43781200) is methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate is COC(=O)c1ccc(F)c(NCc2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate?
The InChIKey is GSOCLCQHMQJRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O5/c1-20-13(17)8-2-4-10(14)11(6-8)15-7-9-3-5-12(21-9)16(18)19/h2-6,15H,7H2,1H3.
What are the key properties of methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate?
methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate has a molecular weight of 294.24 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate is sourced from PubChem (CID 43781200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).