methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate

C11H10F2N2O5 — CID 115880321

IUPACmethyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10F2N2O5/c1-14(5-10(16)20-2)11(17)6-3-8(13)9(15(18)19)4-7(6)12/h3-4H,5H2,1-2H3
InChIKeySOWVQEGCXNVJMF-UHFFFAOYSA-N
MW288.21 g/mol
LogP1.12
Rot. Bonds4

About methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate

methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate (PubChem CID 115880321) has the molecular formula C11H10F2N2O5 and a molecular weight of 288.21 g/mol. Its IUPAC name is methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate
PubChem CID115880321
Molecular FormulaC11H10F2N2O5
Molecular Weight288.21 g/mol
Exact Mass288.06
IUPAC Namemethyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10F2N2O5/c1-14(5-10(16)20-2)11(17)6-3-8(13)9(15(18)19)4-7(6)12/h3-4H,5H2,1-2H3
InChIKeySOWVQEGCXNVJMF-UHFFFAOYSA-N
XLogP1.12
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 51.12
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 2-[(2-fluoro-5-nitrobenzoyl)-methylamino]acetate
CID 43377543
methyl 2-[(4-chloro-2-fluorobenzoyl)-methylamino]acetate
CID 43408243
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
CID 61409834
N-(2-amino-2-oxoethyl)-N-ethyl-2,5-difluoro-4-nitrobenzamide
CID 103101728
N-ethyl-2,5-difluoro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
CID 104699298
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
CID 43407682
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569
4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63008756
methyl 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 62680391
methyl 2-[methyl-(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]acetate
CID 43409764
methyl 2-[(2-methoxy-6-nitrobenzoyl)-methylamino]acetate
CID 81414362

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate (CID 115880321) is methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate is COC(=O)CN(C)C(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate?
The InChIKey is SOWVQEGCXNVJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O5/c1-14(5-10(16)20-2)11(17)6-3-8(13)9(15(18)19)4-7(6)12/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate?
methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate has a molecular weight of 288.21 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate is sourced from PubChem (CID 115880321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).