methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate

C9H9FN2O4 — CID 67678167

IUPACmethyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(F)c(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9FN2O4/c1-16-9(13)6-3-7(10)5(4-11)2-8(6)12(14)15/h2-3H,4,11H2,1H3
InChIKeyZUOVCWULNSQMIM-UHFFFAOYSA-N
MW228.18 g/mol
LogP0.98
Rot. Bonds3

About methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate

methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate (PubChem CID 67678167) has the molecular formula C9H9FN2O4 and a molecular weight of 228.18 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
PubChem CID67678167
Molecular FormulaC9H9FN2O4
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Namemethyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(F)c(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9FN2O4/c1-16-9(13)6-3-7(10)5(4-11)2-8(6)12(14)15/h2-3H,4,11H2,1H3
InChIKeyZUOVCWULNSQMIM-UHFFFAOYSA-N
XLogP0.98
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 50.98
H-Bond Donors ≤ 51
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'}

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Related Compounds

methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate
CID 170501855
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169482654
methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619
methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169478246
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate
CID 159064098
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
CID 170496713
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate?
The IUPAC name of methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate (CID 67678167) is methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate.
What is the SMILES notation for methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate?
The canonical SMILES for methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate is COC(=O)c1cc(F)c(CN)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate?
The InChIKey is ZUOVCWULNSQMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O4/c1-16-9(13)6-3-7(10)5(4-11)2-8(6)12(14)15/h2-3H,4,11H2,1H3.
What are the key properties of methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate?
methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate has a molecular weight of 228.18 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate is sourced from PubChem (CID 67678167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).