methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate

C11H13FN2O5 — CID 107260625

IUPACmethyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
SMILESCOC(=O)CN(C)c1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H13FN2O5/c1-13(6-11(15)19-3)8-5-10(18-2)9(14(16)17)4-7(8)12/h4-5H,6H2,1-3H3
InChIKeyCYYWRLRWIIBGKQ-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.35
Rot. Bonds5

About methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate

methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate (PubChem CID 107260625) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
PubChem CID107260625
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
SMILESCOC(=O)CN(C)c1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H13FN2O5/c1-13(6-11(15)19-3)8-5-10(18-2)9(14(16)17)4-7(8)12/h4-5H,6H2,1-3H3
InChIKeyCYYWRLRWIIBGKQ-UHFFFAOYSA-N
XLogP1.35
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
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

3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 107259999
2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
CID 107260017
methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
CID 63598517
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate
CID 107260090
methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate
CID 115880321
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)-N-methylacetamide
CID 104925827
methyl 2-(2,5-dimethoxy-N,3,4-trimethylanilino)acetate
CID 115232849
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
2-(2-fluoro-5-methoxy-4-nitrophenoxy)acetic acid
CID 107260614
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine
CID 107260569

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate?
The IUPAC name of methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate (CID 107260625) is methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate?
The canonical SMILES for methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate is COC(=O)CN(C)c1cc(OC)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate?
The InChIKey is CYYWRLRWIIBGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5/c1-13(6-11(15)19-3)8-5-10(18-2)9(14(16)17)4-7(8)12/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate?
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate has a molecular weight of 272.23 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate is sourced from PubChem (CID 107260625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).