methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate

C11H13FN2O4 — CID 107350578

IUPACmethyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H13FN2O4/c1-13(7-10(15)18-2)6-8-4-3-5-9(11(8)12)14(16)17/h3-5H,6-7H2,1-2H3
InChIKeyXVXJNGWCJQKEEA-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.34
Rot. Bonds5

About methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate

methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate (PubChem CID 107350578) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
PubChem CID107350578
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Namemethyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H13FN2O4/c1-13(7-10(15)18-2)6-8-4-3-5-9(11(8)12)14(16)17/h3-5H,6-7H2,1-2H3
InChIKeyXVXJNGWCJQKEEA-UHFFFAOYSA-N
XLogP1.34
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.34
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'}

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Related Compounds

methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585
methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate
CID 114382467
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
CID 107348267
1-(4-bromophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylmethanamine
CID 107348163
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline
CID 107348277
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]acetate
CID 115880448
2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
CID 107350837
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 107348273

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate?
The IUPAC name of methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate (CID 107350578) is methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate is COC(=O)CN(C)Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate?
The InChIKey is XVXJNGWCJQKEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-13(7-10(15)18-2)6-8-4-3-5-9(11(8)12)14(16)17/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate?
methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate has a molecular weight of 256.23 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate is sourced from PubChem (CID 107350578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).