methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate

C8H8FN3O3 — CID 90693301

IUPACmethyl 2,4-diamino-3-fluoro-5-nitrosobenzoate
SMILESCOC(=O)c1cc(N=O)c(N)c(F)c1N
InChIInChI=1S/C8H8FN3O3/c1-15-8(13)3-2-4(12-14)7(11)5(9)6(3)10/h2H,10-11H2,1H3
InChIKeyNPWMDESCUKAZIF-UHFFFAOYSA-N
MW213.17 g/mol
LogP1.17
Rot. Bonds2

About methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate

methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate (PubChem CID 90693301) has the molecular formula C8H8FN3O3 and a molecular weight of 213.17 g/mol. Its IUPAC name is methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate.

Molecular Properties

Compound Namemethyl 2,4-diamino-3-fluoro-5-nitrosobenzoate
PubChem CID90693301
Molecular FormulaC8H8FN3O3
Molecular Weight213.17 g/mol
Exact Mass213.05
IUPAC Namemethyl 2,4-diamino-3-fluoro-5-nitrosobenzoate
SMILESCOC(=O)c1cc(N=O)c(N)c(F)c1N
InChIInChI=1S/C8H8FN3O3/c1-15-8(13)3-2-4(12-14)7(11)5(9)6(3)10/h2H,10-11H2,1H3
InChIKeyNPWMDESCUKAZIF-UHFFFAOYSA-N
XLogP1.17
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.17
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,5-difluoro-4-nitrosobenzoate
CID 145120849
methyl 5-fluoro-2-(4-fluoro-2-methoxycarbonyl-6-nitrosophenyl)-3-nitrosobenzoate
CID 89201211
methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate
CID 147944654
methyl 5-fluoro-2-nitrosobenzoate
CID 142433030
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate?
The IUPAC name of methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate (CID 90693301) is methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate.
What is the SMILES notation for methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate?
The canonical SMILES for methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate is COC(=O)c1cc(N=O)c(N)c(F)c1N.
What is the InChIKey of methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate?
The InChIKey is NPWMDESCUKAZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3O3/c1-15-8(13)3-2-4(12-14)7(11)5(9)6(3)10/h2H,10-11H2,1H3.
What are the key properties of methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate?
methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate has a molecular weight of 213.17 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate is sourced from PubChem (CID 90693301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).