methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate

C11H13FN2O4 — CID 62005043

IUPACmethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
SMILESCOC(=O)CCN(C)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O4/c1-13(4-3-11(15)18-2)9-5-8(12)6-10(7-9)14(16)17/h5-7H,3-4H2,1-2H3
InChIKeyOVRVDLMLOWNVDG-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.73
Rot. Bonds5

About methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate

methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate (PubChem CID 62005043) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
PubChem CID62005043
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Namemethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
SMILESCOC(=O)CCN(C)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O4/c1-13(4-3-11(15)18-2)9-5-8(12)6-10(7-9)14(16)17/h5-7H,3-4H2,1-2H3
InChIKeyOVRVDLMLOWNVDG-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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

ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 80752327
ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate
CID 112649684
methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline
CID 161177760
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 80753039
methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate
CID 107334388
2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide
CID 80752537
methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate
CID 62532501

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate?
The IUPAC name of methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate (CID 62005043) is methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate is COC(=O)CCN(C)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate?
The InChIKey is OVRVDLMLOWNVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-13(4-3-11(15)18-2)9-5-8(12)6-10(7-9)14(16)17/h5-7H,3-4H2,1-2H3.
What are the key properties of methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate?
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate has a molecular weight of 256.23 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate is sourced from PubChem (CID 62005043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).